Thymoquinone (CED0003084)

Record Information

Version

1.0

Creation Date

2016-05-26 00:40:07 UTC

Update Date

2026-08-17 23:45:29 UTC

SynCED ID

CED0003084

Secondary Accession Numbers

CHEM028748

Identification

Common Name

Thymoquinone

Class

Small Molecule

Description

Thymoquinone is an organic compound with the formula C10H12O2 and an average molecular weight of 164.20 g/mol. Thymoquinone belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. Biological roles and uses for this compound include its application as an antidepressant (PMC11786020 ), an antioxidant (PMC10669285 ), and an analgesic (PMC3698541 ). In terms of health effects, it is used as a treatment for periodontitis and periodontal disease (PMC4665427 ). The compound acts on three recorded protein targets: the apoptosis regulator BAX, the apoptosis regulator Bcl-2 (BCL2), and the cellular tumor antigen p53 (TP53), for which it serves as an inhibitor. Thymoquinone is found in or released from ten recorded sources. These include food preservation and food contact materials within the category of food, food processing, and cookware; perfumes within detergents and soaps, soap detergents, non-electric simulated smoking devices, and cigar cigarettes within household cleaning and consumer products; as well as electrodes, hybrid capacitors, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials within electrical and electronic equipment. Recorded exposure routes for the compound are oral, inhalation, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Isopropyl-5-methyl-1,4-benzoquinone	ChEBI
2-Isopropyl-5-methyl-p-benzoquinone	ChEBI
2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione	ChEBI
5-Isopropyl-2-methyl-2,5-cyclohexadiene-1,4-dione	ChEBI
p-Cymene-2,5-dione	ChEBI
p-Mentha-3,6-diene-2,5-dione	ChEBI
Thymoquinon	ChEBI
TQ	ChEBI
2-Isopropyl-5-methylbenzo-1,4-quinone	HMDB
2-Isopropyl-5-methylbenzoquinone	HMDB, MeSH
2-Methyl-5-(1-methylethyl)-2,5-cyclohexadiene-1,4-dione, 9ci	HMDB
2-Methyl-5-isopropyl-1,4-benzoquinone	HMDB
2-Methyl-5-isopropyl-P-benzoquinone	HMDB, MeSH
5-Isopropyl-2-methyl-1,4-benzoquinone	HMDB
5-Isopropyl-2-methyl-P-benzoquinone	HMDB
P-Mentha-3,6-diene-2,5-dione (8ci)	HMDB
Polythymoquinone	HMDB
Thymoil	HMDB
Thymolquinone	HMDB
Dihydrothymoquinone	MeSH, HMDB
Thymoquinone	MeSH

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Mass

164.201 g/mol

Monoisotopic Mass

164.084 g/mol

CAS Registry Number

490-91-5

IUPAC Name

2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

Traditional Name

thymoquinone

SMILES

CC(C)C1=CC(=O)C(C)=CC1=O

InChI Identifier

InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

InChI Key

KEQHJBNSCLWCAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

P-benzoquinones

Alternative Parents

Substituents

P-benzoquinone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

antimicrobial agent (PMC12653776 , PMC13306881 )?
analgesic (PMC3698541 , PMC12653776 )?
toxin (PMC7008924 )?A chemical substance naturally produced by an organism and poisonous to other organisms
antioxidant (PMC10669285 , PMC11841218 )?
antidote (PMC5963642 )?
Antidepressant (PMC11786020 )?
ligand (PMC9842421 )?
electron donor (PMC9573690 )?
hypoglycemic agent (PMC10045774 , PMC5454832 )?
antihypertensive agent (PMC12653776 , PMC11366942 )?
antineoplastic agent (PMC3698541 , PMC12653776 )?
radical scavenger (PMC10045774 )?
antilipemic drug (PMC10045774 )?
anticonvulsant (PMC11786020 )?
radiosensitizing agent (PMC8897426 )?
rutin (PMC10045774 )?
renoprotective agent (PMC10342029 )?

Chemical Roles

Not Available

Organoleptic Effects

yellow colour ?
yellowing colour ?

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.83 g/L	ALOGPS
logP	2	ALOGPS
logP	2.55	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	-7.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.14 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	48.89 m³·mol⁻¹	ChemAxon
Polarizability	17.84 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00xr-6900000000-764f3b8a1150b1cac052	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-96f0c8e4e4f4a8455abe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-5900000000-441064ba80ff42a70cfe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9200000000-c6d527c2a9a79f901029	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-d9e63c8d82efebaf41b1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-98b2dccaab2bbdb236fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014r-9500000000-19dae31b3a18d5f7735c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-8db47caa9667c101bd0f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-5a485fdf30f3fb6eef66	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-9500000000-e6c8bd2fffd875c29cff	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-7a4cd3c2c5dcf8576412	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00xr-3900000000-c1e3ac1b0edf80cd5e27	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-9100000000-897472ebb650188b991d	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2071.0 Log mg/kg [1200:3700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference
arthritis	Not Available	Not Available	A disorder characterized by inflammation involving a joint. (NCI CTCAE)	PMC11366942
hypertension	Not Available	Not Available	A disorder characterized by a pathological increase in blood pressure; a repeatedly elevation in the blood pressure exceeding 140 over 90 mm Hg. (NCI CTCAE)	PMC11366942
hypertension	Has Therapeutic Effect On	Not Available	A disorder characterized by a pathological increase in blood pressure; a repeatedly elevation in the blood pressure exceeding 140 over 90 mm Hg. (NCI CTCAE)	PMC11366942
inflammation	Has Therapeutic Effect On	Not Available	Not Available	PMC3933240
cancer	Has Therapeutic Effect On	Not Available	Cancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.	PMC3698541 , PMC12653776
cancer	Associated With?	Not Available	Cancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.	PMC10044913
cancer	Not Available	Not Available	Cancer is a group of diseases involving abnormal cell growth with the potential to invade or spread to other parts of the body. Possible signs and symptoms include a lump, abnormal bleeding, prolonged cough, unexplained weight loss, and a change in bowel movements. There are over 100 types of cancers affect humans. The risk of developing certain cancers can be reduced by not smoking, maintaining a healthy weight, not drinking too much alcohol, eating plenty of vegetables, fruits and whole grains, vaccination against certain infectious diseases, not eating too much processed and red meat and avoiding too much sunlight exposure. Cancer is often treated with some combination of radiation therapy, surgery, chemotherapy and targeted therapy. The majority of cancers, some 90–95% of cases, are due to genetic mutations from environmental and lifestyle factors. The remaining 5–10% are due to inherited genetics.	PMC2990154 , PMC8897426
type 2 diabetes mellitus	Has Therapeutic Effect On	Not Available	Not Available	PMC12347654 , PMC11366942
bronchitis	Not Available	Not Available	A disorder characterized by the inflammation of the lining of the bronchi.	PMC11366942
asthma	Not Available	Not Available	A bronchial disease that is characterized by chronic inflammation and narrowing of the airways, which is caused by a combination of environmental and genetic factors. The disease has symptom recurring periods of wheezing (a whistling sound while breathing), has symptom chest tightness, has symptom shortness of breath, has symptom mucus production and has symptom coughing. The symptoms appear due to a variety of triggers such as allergens, irritants, respiratory infections, weather changes, exercise, stress, reflux disease, medications, foods and emotional anxiety. (DO)	PMC11366942
Prostate cancer	Has Therapeutic Effect On	Not Available	A male reproductive organ cancer that is located in the prostate. (DO)	PMC3698541 , PMC3698541
liver cancer	Has Therapeutic Effect On	Not Available	Liver cancer, also known as hepatic cancer and primary hepatic cancer, is cancer that starts in the liver. Cancer which has spread from elsewhere to the liver, known as liver metastasis, is more common than that which starts in the liver. Symptoms of liver cancer may include a lump or pain in the right side below the rib cage, swelling of the abdomen, yellowish skin, easy bruising, weight loss and weakness.("Adult Primary Liver Cancer Treatment (PDQ®)–Patient Version". NCI. 6 July 2016. Archived from the original on 2 October 2016. Retrieved 29 September 2016) The leading cause of liver cancer is cirrhosis due to hepatitis B, hepatitis C or alcohol.(PMID: 25530442) The most common types of liver cancer are hepatocellular carcinoma (HCC), which makes up 80% of cases, and cholangiocarcinoma.(World Cancer Report 2014. World Health Organization. 2014. pp. Chapter 5.6. ISBN 978-9283204299) Globally, as of 2010, liver cancer resulted in 754,000 deaths, up from 460,000 in 1990, making it the third leading cause of cancer death after lung and stomach.(PMID: 23245604) In 2012, it represented 7% of cancer diagnoses in men, the 5th most diagnosed cancer that year.(World Cancer Report 2014. International Agency for Research on Cancer, World Health Organization. 2014. ISBN 978-92-832-0432-9)	PMC6523119
cough	Not Available	Not Available	A sudden, often repetitive, spasmodic contraction of the thoracic cavity, resulting in violent release of air from the lungs and usually accompanied by a distinctive sound. (NCI CTCAE)	PMC11366942
colon cancer	Has Therapeutic Effect On	Not Available	Not Available	PMC3698541 , PMC7913489
obesity	Has Therapeutic Effect On	Not Available	A disorder characterized by having a high amount of body fat. (NCI CTCAE)	PMC11366942 , PMC11366942
dyspnea	Associated With?	Not Available	Not Available	PMC8773111
kidney failure	Not Available	Not Available	Not Available	PMC5963642
periodontal disease	Not Available	Not Available	A disorder in the gingival tissue around the teeth. (NCI CTCAE)	PMC4665427
squamous cell carcinoma	Associated With?	Not Available	A carcinoma that derives from squamous epithelial cells. (DO)	PMC5380856
periodontitis	Not Available	Not Available	Not Available	PMC4665427
pancreatic adenocarcinoma	Has Therapeutic Effect On	Not Available	Not Available	PMC3698541
peritonitis	Associated With?	Not Available	A gastrointestinal system disease that involves inflammation of the peritoneum resulting from perforation of the gastrointestinal tract, which produces immediate chemical inflammation followed shortly by infection from intestinal organisms. Peritonitis can also result from appendicitis, diverticulitis, strangulating intestinal obstruction, pancreatitis, pelvic inflammatory disease, mesenteric ischemia, intraperitoneal blood, barium, or peritoneo-systemic shunts, drains, and dialysis catheters in the peritoneal cavity. The symptoms include abdominal pain and tenderness, fever, fluid in the abdomen, nausea, vomiting and low urine output. (DO)	PMC8773111
lipid metabolism disorder	Has Therapeutic Effect On	Not Available	Not Available	PMC11366942 , PMC11366942
Oxidative Stress	Associated With?	Not Available	Not Available	PMC10044913
Oxidative Stress	Has Therapeutic Effect On	Not Available	Not Available	PMC12347654
injury	Has Therapeutic Effect On	Not Available	Not Available	PMC11786020
Weight loss	Associated With?	Not Available	Not Available	PMC8773111
DNA Damage	Associated With?	Not Available	Not Available	PMC10044913
infectious disease	Not Available	Not Available	Not Available	PMC12653776
Neuroinflammation	Has Therapeutic Effect On	Not Available	Not Available	PMC12347654
metabolic dysfunction-associated steatotic liver disease	Has Therapeutic Effect On	Not Available	Not Available	PMC11366942
Neurodegeneration	Has Therapeutic Effect On	Not Available	Not Available	PMC12347654
Ototoxicity	Has Therapeutic Effect On	Not Available	Not Available	PMC5963642
Arthralgia	Not Available	Not Available	Not Available	PMC11366942
Glycemic Control	Has Therapeutic Effect On	Not Available	Not Available	PMC12653776
Heart Disease Risk Factors	Has Therapeutic Effect On	Not Available	Not Available	PMC11366942
hematopoietic and lymphoid system neoplasm	Not Available	Not Available	Not Available	PMC12653776

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000181	Ballast water?Ballast water, taken on by ships to maintain stability and balance, often contains a diverse array of microorganisms, including bacteria, viruses, and plankton.	Marine, shipping & aquaculture	PubChem
CEDs000182	Bilge water?Bilge water is a byproduct generated from the accumulation of water in the lowest part of a ship's hull, which may include a mixture of seawater, oil, fuel residues, and various contaminants.	Marine, shipping & aquaculture	PubChem
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000518	Electrically Stimulated Smoking Devices?Electrically stimulated smoking devices, commonly known as e-cigarettes or vape pens, utilize electrical components to heat a liquid solution, often containing nicotine, flavorings, and other additives, to produce an aerosol for inhalation.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000524	Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.	Electrical & Electronic Equipment	PubChem
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000559	Non Electric Simulated Smoking Devices?Non-electric simulated smoking devices, often designed to mimic the experience of smoking without combustion, can be sources of synthetic chemical contamination due to the materials and chemicals used in their construction and operation.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem
CEDs01143	Diet	Food, food processing & cookware	PMC5635598
CEDs01202	Olive Oil	Food, food processing & cookware	PMC5963642
CEDs01274	Infant Formula	Food, food processing & cookware	PMC13243874
CEDs02021	Oleoresins	Industrial manufacturing & chemical processing	PMC3933240

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Eukaryotic elongation factor 2 kinase	O00418	Humans	Predicted (SEA)	Prediction Confidence Score 0.321 Applicability Domain 1.0 Statistical Significance 0.0165 Supporting Reference Compounds 263 E-value 128.529
Click to view 3D structure	Serine/threonine-protein kinase PLK1	P53350	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 1.0 Statistical Significance 0.056 Supporting Reference Compounds 705 E-value 436.345
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.367 Statistical Significance 0.0057 Supporting Reference Compounds 50 E-value 44.7633
Click to view 3D structure	M-phase inducer phosphatase 1	P30304	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.367 Statistical Significance 0.002 Supporting Reference Compounds 25 E-value 15.8034
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.367 Statistical Significance 0.1123 Supporting Reference Compounds 215 E-value 874.247
Click to view 3D structure	Reverse transcriptase	Q06347	Human immunodeficiency virus 2	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.8451
Click to view 3D structure	Macrophage scavenger receptor types I and II	P21757	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 1.60e-04 Supporting Reference Compounds 1 E-value 1.24559
Click to view 3D structure	Indoleamine 2,3-dioxygenase 1	P14902	Humans	Predicted (SEA)	Prediction Confidence Score 0.216 Applicability Domain 0.367 Statistical Significance 0.1202 Supporting Reference Compounds 108 E-value 936.059
Click to view 3D structure	Thiosulfate sulfurtransferase	Q16762	Humans	Predicted (SEA)	Prediction Confidence Score 0.212 Applicability Domain 0.367 Statistical Significance 0.002 Supporting Reference Compounds 15 E-value 15.5698
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.293 Low confidence Statistical Significance 0.3955 Supporting Reference Compounds 226 E-value 3079.25
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.207 Applicability Domain 0.293 Low confidence Statistical Significance 0.3963 Supporting Reference Compounds 227 E-value 3085.09
Click to view 3D structure	Mannose-6-phosphate isomerase	P34949	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.293 Low confidence Statistical Significance 0.0427 Supporting Reference Compounds 53 E-value 332.728
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.367 Statistical Significance 0.5158 Supporting Reference Compounds 315 E-value 4015.7
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM23	P32897	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.293 Low confidence Statistical Significance 0.3172 Supporting Reference Compounds 75 E-value 2469.77
Click to view 3D structure	Mitochondrial import inner membrane translocase subunit TIM10	P87108	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.293 Low confidence Statistical Significance 0.2979 Supporting Reference Compounds 64 E-value 2319.52
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.293 Low confidence Statistical Significance 0.393 Supporting Reference Compounds 79 E-value 3059.55
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.22 Low confidence Statistical Significance 0.6966 Supporting Reference Compounds 296 E-value 5422.98
Click to view 3D structure	COP9 signalosome complex subunit 5	Q92905	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.222 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 7 E-value 9.03051
Click to view 3D structure	Tyrosyl-DNA phosphodiesterase 2	O95551	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.196 Low confidence Statistical Significance 0.2576 Supporting Reference Compounds 60 E-value 2005.47
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.27 Low confidence Statistical Significance 0.9857 Supporting Reference Compounds 1538 E-value 7673.6
Click to view 3D structure	L-lactate dehydrogenase B chain	P16125	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.178 Low confidence Statistical Significance 0.0021 Supporting Reference Compounds 1 E-value 16.4262
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	O75762	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.27 Low confidence Statistical Significance 0.5117 Supporting Reference Compounds 70 E-value 3983.47
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase C	P08575	Humans	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.205 Low confidence Statistical Significance 0.2877 Supporting Reference Compounds 45 E-value 2239.72
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.179 Low confidence Statistical Significance 0.878 Supporting Reference Compounds 425 E-value 6835.4
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	Prediction Confidence Score 0.174 Applicability Domain 0.179 Low confidence Statistical Significance 0.5849 Supporting Reference Compounds 112 E-value 4553.79
Click to view 3D structure	Insulin receptor	P06213	Humans	Known	Not Available
Click to view 3D structure	3-hydroxy-3-methylglutaryl-coenzyme A reductase	P04035	Humans	Known	Not Available
Click to view 3D structure	Caspase-3	P42574	Humans	Known	Not Available