Apremilast (CED0004388)

Record Information
Version1.0
Creation Date2026-04-04 18:11:08 UTC
Update Date2026-08-21 22:14:36 UTC
SynCED IDCED0004388
Secondary Accession Numbers
  • CHEM077354
Identification
Common NameApremilast
ClassSmall Molecule
Description
Apremilast (C22H24N2O7S1) is an organic compound with an average molecular weight of 460.50 g/mol. Apremilast belongs to the isoindolines, a subclass of isoindoles and derivatives within the organic compounds. It functions as a biological inhibitor (PMC12016922 ) and is recorded as a pharmaceutical immunosuppressant administered via the oral exposure route. Its protein targets include Cyclin-dependent kinase 4 (CDK4), Cyclin-dependent kinase 6 (CDK6), and Phosphodiesterase isozyme 4 (PDE4), which it inhibits. The compound is used in the treatment of alcohol use disorder (PMC12016922 ) and psoriasis (PMC10175925 , PMC10266699 ). It has demonstrated therapeutic effects on obesity (PMC9310593 ), pain (PMC13206257 ), itching (PMC10175925 , PMC11666449 ), alcohol use disorder (PMC11387004 ), and psoriasis (PMC11344695 , PMC11666449 ). Additionally, it is associated with a decrease in COVID-19 (PMC10266699 ). Apremilast is associated with several health effects, including nausea (PMC10175925 , PMC10266699 ), diarrhea (PMC10175925 , PMC10266699 ), and nasopharyngitis (PMC10266699 , PMC13206257 ). Other reported effects include insomnia (PMC10175925 , PMC11666449 ), depression (PMC10175925 , PMC10266699 ), headache (PMC13412499 , PMC5363370 ), fatigue (PMC13412499 ), and vomiting (PMC13412499 ), as well as an increase in vomiting (PMC10266699 , PMC13412499 ). More severe associations include acute pancreatitis (PMC10266699 ), abdominal pain (PMC10266699 ), dizziness (PMC10266699 ), atrial fibrillation (PMC10266699 ), pneumonia (PMC5363370 ), cerebral infarction (PMC11665659 ), acute myocardial infarction (PMC11665659 ), and psoriasis (PMC10266699 ).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC22H24N2O7S1
Average Molecular Mass460.500 g/mol
Monoisotopic Mass460.130 g/mol
CAS Registry Number253168-86-4
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCOC1=CC(=CC=C1OC)[C@@H](CS(C)(=O)=O)N1C(=O)C2=CC=CC(NC(C)=O)=C2C1=O
InChI IdentifierInChI=1S/C22H24N2O7S/c1-5-31-19-11-14(9-10-18(19)30-3)17(12-32(4,28)29)24-21(26)15-7-6-8-16(23-13(2)25)20(15)22(24)27/h6-11,17H,5,12H2,1-4H3,(H,23,25)
InChI KeyIMOZEMNVLZVGJZ-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-004i-3429100000-62aea32ba22e3b0eedcdNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0010900000-32db9365f4f84188304aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-02br-0229500000-678fbc5184089673337bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uki-1639100000-365b0f6b0e7624812227Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-1110900000-0963769094cce1faee43Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0pxr-3265900000-c103aa2276dc7747f685Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0ik9-2941100000-7cec904048e715d5a678Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
8676.0 Log mg/kg [4900:15000]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
arthritisNot AvailableNot AvailableA disorder characterized by inflammation involving a joint. (NCI CTCAE)PMC12584335 , PMC7317912
inflammationHas Therapeutic Effect OnNot AvailableNot AvailablePMC7705241 , PMC13365338
drowsinessAssociated With?Not AvailableA state of sleepiness or lethargy.PMC8212710 , PMC10014105
dizzinessAssociated With?Not AvailableA sensation of lightheadedness, unsteadiness, turning, spinning or rocking.PMC10266699
insomniaAssociated With?Not AvailableA disorder characterized by difficulty in falling asleep and/or remaining asleep. (NCI CTCAE)PMC10175925 , PMC11666449
fatigueAssociated With?Not AvailableA disorder characterized by a state of generalized weakness with a pronounced inability to summon sufficient energy to accomplish daily activities. (NCI CTCAE)PMC13412499 , PMC12056586
diarrheaAssociated With?Not AvailableA disorder characterized by an increase in frequency and/or loose or watery bowel movements. (NCI CTCAE)PMC10175925 , PMC10266699
diarrheaNot AvailableNot AvailableA disorder characterized by an increase in frequency and/or loose or watery bowel movements. (NCI CTCAE)PMC12558276
feverAssociated With?Not AvailableA disorder characterized by an abnormally high body temperature.PMC9979124
painHas Therapeutic Effect OnNot AvailableA disorder characterized by the sensation of marked discomfort, distress or agony. (NCI CTCAE)PMC13206257 , PMC13206257
headacheAssociated With?Not AvailableA disorder characterized by a sensation of marked discomfort in various parts of the head, not confined to the area of distribution of any nerve. (NCI CTCAE)PMC13412499 , PMC5363370
headacheAssociated With?increaseA disorder characterized by a sensation of marked discomfort in various parts of the head, not confined to the area of distribution of any nerve. (NCI CTCAE)PMC13412499
coughAssociated With?Not AvailableA 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)PMC9979124
anxietyAssociated With?Not AvailableA disorder characterized by apprehension of danger and dread accompanied by restlessness, tension, tachycardia, and dyspnea unattached to a clearly identifiable stimulus. (NCI CTCAE)PMC10175925
depressionAssociated With?Not AvailableNot AvailablePMC10175925 , PMC10266699
abdominal painAssociated With?Not AvailableA disorder characterized by a sensation of marked discomfort in the abdominal region. (NCI CTCAE)PMC10266699 , PMC9979124
obesityHas Therapeutic Effect OnNot AvailableA disorder characterized by having a high amount of body fat. (NCI CTCAE)PMC9310593
psoriasisNot AvailableNot AvailableA disorder characterized by a quicker life span of skin cells causing cells to build up rapidly on the surface of the skin.PMC10175925 , PMC10175925
psoriasisHas Therapeutic Effect OnNot AvailableA disorder characterized by a quicker life span of skin cells causing cells to build up rapidly on the surface of the skin.PMC11344695 , PMC11666449
psoriasisAssociated With?Not AvailableA disorder characterized by a quicker life span of skin cells causing cells to build up rapidly on the surface of the skin.PMC10266699
COVID-19Associated With?decreaseNot AvailablePMC10266699
COVID-19Associated With?Not AvailableNot AvailablePMC13206257
nauseaAssociated With?Not AvailableA disorder characterized by a queasy sensation and/or the urge to vomit. (NCI CTCAE)PMC10175925 , PMC10266699
nauseaAssociated With?increaseA disorder characterized by a queasy sensation and/or the urge to vomit. (NCI CTCAE)PMC13412499
vomitingAssociated With?Not AvailableA disorder characterized by the reflexive act of ejecting the contents of the stomach through the mouth. (NCI CTCAE)PMC13412499 , PMC13412499
vomitingAssociated With?increaseA disorder characterized by the reflexive act of ejecting the contents of the stomach through the mouth. (NCI CTCAE)PMC10266699 , PMC10266699
edemaHas Therapeutic Effect OnNot AvailableA disorder characterized by swelling due to an excessive accumulation of fluid (NCI CTCAE)PMC13133078
nasopharyngitisAssociated With?Not AvailableNot AvailablePMC10266699 , PMC13206257
pneumoniaAssociated With?Not AvailableA lung disease that involves lung parenchyma or alveolar inflammation and abnormal alveolar filling with fluid (consolidation and exudation). It results from a variety of causes including infection with bacteria, viruses, fungi or parasites, and chemical or physical injury to the lungs. It is accompanied by fever, chills, cough, and difficulty in breathing. (DO)PMC5363370 , PMC10266699
arteriosclerosisAssociated With?Not AvailableAn artery disease that is characterized by a thickening and hardening of arterial walls in the arteries. (DO)PMC5909747
acute pancreatitisAssociated With?Not AvailableNot AvailablePMC10266699
itchingHas Therapeutic Effect OnNot AvailableNot AvailablePMC10175925 , PMC11666449
tremorAssociated With?Not AvailableA disorder characterized by the uncontrolled shaking movement of the whole body or individual parts. (NCI CTCAE)PMC9979124
coronary artery diseaseAssociated With?Not AvailableAn artery disease that is characterized by plaque building up along the inner walls of the arteries of the heart resulting in a narrowing of the arteries and a reduced blood supply to the cardiac muscles. (DO)PMC5909747
atrial fibrillationAssociated With?Not AvailableAtrial fibrillation (also called AFib) is an irregular and often rapid heart rate (arrhythmia) that occurs when the two upper chambers of the heart experience chaotic electrical signals. The result is a fast and irregular heart rhythm. The heart rate in atrial fibrillation may range from 100 to 175 beats a minute. Symptoms of Afib include general fatigue, rapid heartbeat, dizziness, weakness, sweating, shortness of breath. Afib can lead to blood clots, stroke, heart failure and other heart-related complications. More specifically, AFib doubles the risk of heart-related deaths and is associated with a 5-fold increased risk for stroke. AFib is found in about 1% of the population.PMC10266699 , PMC5909747
inflammatory bowel diseaseNot AvailableNot AvailableAn intestinal disease characterized by inflammation located in all parts of digestive tract. (DO)PMC12584335
acute myocardial infarctionAssociated With?Not AvailableNot AvailablePMC11665659
cerebral infarctionAssociated With?Not AvailableAn ischemic condition of the brain, producing a persistent focal neurological deficit in the area of distribution of the cerebral arteries.PMC11665659
confusionAssociated With?Not AvailableA disorder characterized by a lack of clear and orderly thought and behavior. (NCI CTCAE)PMC10175925
alcohol use disorderHas Therapeutic Effect OnNot AvailableNot AvailablePMC11387004 , PMC9810330
alcohol use disorderNot AvailableNot AvailableNot AvailablePMC12016922
tachycardiaAssociated With?Not AvailableA disorder characterized as a type of heart rhythm disorder in which the heart beats faster than normal while at rest.PMC9979124
hyperhidrosisAssociated With?Not AvailableA disorder characterized by excessive sweating. (NCI CTCAE)PMC9979124
migraineAssociated With?Not AvailableA brain disease that is characterized by moderate to severe headaches, nausea, extreme sensitivity to light and sound and intense unilaterial throbbing or pulsing. (DO)PMC10266699
autoimmune diseaseNot AvailableNot AvailableAn autoimmune disease is a condition arising from an abnormal immune response to a functioning body part. There are at least 80 types of autoimmune diseases. Nearly any body part can be involved. Common symptoms include low grade fever and feeling tired. Some autoimmune diseases such as lupus run in families, and certain cases may be triggered by infections or other environmental factors. Some common diseases that are generally considered autoimmune include celiac disease, diabetes mellitus type 1, Graves' disease, inflammatory bowel disease, multiple sclerosis, psoriasis, rheumatoid arthritis, and systemic lupus erythematosus. About 24 million (7%) people in the United States are affected by an autoimmune disease. Women are more commonly affected than men.PMC8212710 , PMC3231940
hidradenitis suppurativaNot AvailableNot AvailableNot AvailablePMC6590194
psoriatic arthritisNot AvailableNot AvailableNot AvailablePMC10037372 , PMC10175925
psoriatic arthritisHas Therapeutic Effect OnNot AvailableNot AvailablePMC9979124 , PMC7317912
pulmonary embolismAssociated With?Not AvailableNot AvailablePMC11665659
cholelithiasisAssociated With?Not AvailableThe presence of calculi (stones) in the gallbladder.PMC10266699 , PMC5573969
mastoiditisAssociated With?Not AvailableNot AvailablePMC5363370
rhinitisAssociated With?Not AvailableA disorder characterized by an inflammation of the nasal mucosal. (NCI CTCAE)PMC10175925
vitiligoNot AvailableNot AvailableA hypersensitivity reaction type II disease that causes depigmentation of patches of skin resulting from loss of function or death of melanoctyes. (DO)PMC10921011 , PMC10921011
vitiligoHas Therapeutic Effect OnNot AvailableA hypersensitivity reaction type II disease that causes depigmentation of patches of skin resulting from loss of function or death of melanoctyes. (DO)PMC10921011
anxiety disorderAssociated With?Not AvailableNot AvailablePMC5573969 , PMC5909747
uveitisHas Therapeutic Effect OnNot AvailableNot AvailablePMC7705241
skin diseaseNot AvailableNot AvailableNot AvailablePMC9829900
Oxidative StressHas Therapeutic Effect OnNot AvailableNot AvailablePMC13053451 , PMC8386542
Weight lossAssociated With?Not AvailableNot AvailablePMC4893110 , PMC6357920
Weight lossAssociated With?decreaseNot AvailablePMC8889283
Weight lossHas Therapeutic Effect OnNot AvailableNot AvailablePMC8889283
skin lesionHas Therapeutic Effect OnNot AvailableNot AvailablePMC13206257 , PMC13206257
skin lesionNot AvailableNot AvailableNot AvailablePMC12558276
FibrosisHas Therapeutic Effect OnNot AvailableNot AvailablePMC6555859
bacterial infectious diseaseAssociated With?Not AvailableNot AvailablePMC5573969
SepsisAssociated With?Not AvailableNot AvailablePMC5363370
acute lung injuryHas Therapeutic Effect OnNot AvailableNot AvailablePMC13053451
metabolic diseaseNot AvailableNot AvailableNot AvailablePMC9310593
Deep venous thrombosisAssociated With?Not AvailableNot AvailablePMC11665659
Poor appetiteAssociated With?decreaseNot AvailablePMC9979124
depressive disorderAssociated With?Not AvailableNot AvailablePMC6357920 , PMC9540747
depressive disorderAssociated With?increaseNot AvailablePMC10266699
Cellular SenescenceHas Therapeutic Effect OnNot AvailableNot AvailablePMC7834959
Behcet's diseaseNot AvailableNot AvailableNot AvailablePMC8212710 , PMC10266699
Behcet's diseaseAssociated With?Not AvailableNot AvailablePMC10266699
Behcet's diseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC9263903 , PMC9263903
enthesitisHas Therapeutic Effect OnNot AvailableNot AvailablePMC4893110 , PMC5909747
enthesitisNot AvailableNot AvailableNot AvailablePMC7317912 , PMC7317912
Recurrent upper respiratory tract infectionsAssociated With?Not AvailableNot AvailablePMC11185170
diarrheal diseaseAssociated With?Not AvailableNot AvailablePMC13412499 , PMC4893110
diarrheal diseaseAssociated With?increaseNot AvailablePMC13412499
gastrointestinal system diseaseAssociated With?Not AvailableNot AvailablePMC9979124 , PMC11484125
CardiotoxicityHas Therapeutic Effect OnNot AvailableNot AvailablePMC13053451
aphthous stomatitisNot AvailableNot AvailableNot AvailablePMC8212710 , PMC8423598
PruritusHas Therapeutic Effect OnNot AvailableNot AvailablePMC11666449 , PMC13412499
PruritusNot AvailableNot AvailableNot AvailablePMC3661377 , PMC10175925
Abdominal distentionAssociated With?Not AvailableNot AvailablePMC8212710
Nail psoriasisHas Therapeutic Effect OnNot AvailableNot AvailablePMC13412499
ErythemaHas Therapeutic Effect OnNot AvailableNot AvailablePMC13206257 , PMC11319141
Back painAssociated With?Not AvailableNot AvailablePMC9979124
cardiac rhythm diseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC12584335
pustulosis of palm and soleNot AvailableNot AvailableNot AvailablePMC13206257
pustulosis of palm and soleHas Therapeutic Effect OnNot AvailableNot AvailablePMC8460074
Angina pectorisAssociated With?Not AvailableNot AvailablePMC10266699
SyncopeAssociated With?Not AvailableNot AvailablePMC10266699
Community-Acquired PneumoniaAssociated With?Not AvailableNot AvailablePMC5363370
atactic disorder, non-human animalHas Therapeutic Effect OnNot AvailableNot AvailablePMC11387004
PregnancyAssociated With?Not AvailableNot AvailablePMC10266699
OligoarthritisNot AvailableNot AvailableNot AvailablePMC12056586
Hypertensive CrisisAssociated With?Not AvailableNot AvailablePMC10266699
macular retinal edemaHas Therapeutic Effect OnNot AvailableNot AvailablePMC7705241
systemic sclerodermaNot AvailableNot AvailableNot AvailablePMC9276050
Tension-Type HeadacheAssociated With?Not AvailableNot AvailablePMC5363370 , PMC5363370
PalpitationsAssociated With?Not AvailableNot AvailablePMC5363370
coronary stenosisAssociated With?Not AvailableNot AvailablePMC5573969 , PMC5573969
Cerebral hemorrhageAssociated With?Not AvailableNot AvailablePMC5573969
belchingAssociated With?Not AvailableNot AvailablePMC8212710
FlatulenceAssociated With?Not AvailableNot AvailablePMC8212710
Arthritis, PsoriaticAssociated With?Not AvailableNot AvailablePMC10266699
Left ventricular hypertrophyAssociated With?Not AvailableNot AvailablePMC5573969
tinnitusAssociated With?Not AvailableNot AvailablePMC8411969 , PMC8411969
Lung Diseases, ObstructiveNot AvailableNot AvailableNot AvailablePMC5871372
Arthritis, ExperimentalHas Therapeutic Effect OnNot AvailableNot AvailablePMC7705241 , PMC7705241
pemphigusNot AvailableNot AvailableNot AvailablePMC11231183 , PMC12584335
pemphigusHas Therapeutic Effect OnNot AvailableNot AvailablePMC12584335 , PMC9829900
Cardiac Complexes, PrematureAssociated With?Not AvailableNot AvailablePMC5573969
head injuryAssociated With?Not AvailableNot AvailablePMC5909747
Joint dislocationAssociated With?Not AvailableNot AvailablePMC5909747
alcoholic cardiomyopathyAssociated With?Not AvailableNot AvailablePMC5909747
hypertensive heart diseaseAssociated With?Not AvailableNot AvailablePMC5909747
infective arthritisAssociated With?Not AvailableNot AvailablePMC5909747
bladder urothelial carcinomaAssociated With?Not AvailableNot AvailablePMC5909747
anti-p200 pemphigoidNot AvailableNot AvailableNot AvailablePMC11231183
Behcet diseaseNot AvailableNot AvailableNot AvailablePMC3231940 , PMC9829900
IgA pemphigusNot AvailableNot AvailableNot AvailablePMC11319141 , PMC11319141
pemphigus vulgarisNot AvailableNot AvailableNot AvailablePMC12584335
Erythematous plaqueHas Therapeutic Effect OnNot AvailableNot AvailablePMC13133078
AcantholysisHas Therapeutic Effect OnNot AvailableNot AvailablePMC9829900 , PMC9829900
palmoplantar keratosisHas Therapeutic Effect OnNot AvailableNot AvailablePMC9829900
generalized vitiligoHas Therapeutic Effect OnNot AvailableNot AvailablePMC10921011
Hailey-Hailey diseaseHas Therapeutic Effect OnNot AvailableNot AvailablePMC6583319
Exposure Sources
Source IDSourceSectorReference
CEDs000362Immunosuppressants?Immunosuppressants are synthetic chemicals used to inhibit the immune response, primarily in patients undergoing organ transplants or those with autoimmune disorders.Healthcare, pharmaceuticals & veterinary productsNot Available
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
CEDs000518Electrically 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 EquipmentPubChem
CEDs000559Non 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 productsPubChem
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementPubChem
CEDs000603Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.Agriculture & land managementPubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs01081TabletsHealthcare, pharmaceuticals & veterinary productsPMC8212710 , PMC11185170
CEDs02599AerosolAir, dust & atmospheric transportPMC8582726
Pathways
1 pathwayPathway Source: PathBank
Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansKnownNot Available
Transcription factor Jun structureClick to view 3D structureTranscription factor JunP05412HumansKnownNot Available
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansKnownNot Available
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansKnownNot Available
3',5'-cyclic-AMP phosphodiesterase 4B structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4BQ07343HumansPredicted (SEA)
Prediction Confidence Score
0.602
Applicability Domain
1.0
Statistical Significance
1.10e-04
Supporting Reference Compounds
121
E-value
0.856341
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
1.0
Statistical Significance
0.0242
Supporting Reference Compounds
1538
E-value
188.551
Cytochrome P450 1A2 structureClick to view 3D structureCytochrome P450 1A2P05177HumansPredicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
1.0
Statistical Significance
0.0105
Supporting Reference Compounds
793
E-value
81.7417
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.391
Applicability Domain
1.0
Statistical Significance
0.0205
Supporting Reference Compounds
1245
E-value
159.28
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)
Prediction Confidence Score
0.39
Applicability Domain
1.0
Statistical Significance
0.0098
Supporting Reference Compounds
825
E-value
76.6036
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.389
Applicability Domain
1.0
Statistical Significance
0.0163
Supporting Reference Compounds
1130
E-value
127.128
3',5'-cyclic-AMP phosphodiesterase 4D structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4DQ08499HumansPredicted (SEA)
Prediction Confidence Score
0.386
Applicability Domain
1.0
Statistical Significance
0.0018
Supporting Reference Compounds
170
E-value
14.0907
Click to view 3D structurePhosphodiesterase isozyme 4Q86V67HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.725
Statistical Significance
2.00e-05
Supporting Reference Compounds
3
E-value
0.155698
3',5'-cyclic-AMP phosphodiesterase 4C structureClick to view 3D structure3',5'-cyclic-AMP phosphodiesterase 4CQ08493HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.775
Statistical Significance
7.40e-04
Supporting Reference Compounds
36
E-value
5.76084
Nucleoprotein structureClick to view 3D structureNucleoproteinP0DTC9Severe acute respiratory syndrome coronavirus 2Predicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.304
Statistical Significance
1.90e-04
Supporting Reference Compounds
1
E-value
1.47914
Potassium voltage-gated channel subfamily B member 1 structureClick to view 3D structurePotassium voltage-gated channel subfamily B member 1Q14721HumansPredicted (SEA)
Prediction Confidence Score
0.285
Applicability Domain
0.301
Statistical Significance
9.40e-04
Supporting Reference Compounds
4
E-value
7.31783
Mas-related G-protein coupled receptor member X1 structureClick to view 3D structureMas-related G-protein coupled receptor member X1Q96LB2HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.301
Statistical Significance
0.0019
Supporting Reference Compounds
14
E-value
14.48
Click to view 3D structureP2Y purinoceptor 4P51582HumansPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.304
Statistical Significance
0.0031
Supporting Reference Compounds
36
E-value
23.8219
P2X purinoceptor 4 structureClick to view 3D structureP2X purinoceptor 4P51577Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.304
Statistical Significance
0.0049
Supporting Reference Compounds
31
E-value
38.0683
Click to view 3D structureP2X purinoceptor 2P49653Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.266
Applicability Domain
0.304
Statistical Significance
0.0053
Supporting Reference Compounds
38
E-value
41.1044
Click to view 3D structureP2Y purinoceptor 2P41231HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.304
Statistical Significance
0.0083
Supporting Reference Compounds
44
E-value
64.3813
Polyprotein P1234 structureClick to view 3D structurePolyprotein P1234Q8JUX6Chikungunya virus (strain S27-African prototype) (CHIKV)Predicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.264 Low confidence
Statistical Significance
7.70e-04
Supporting Reference Compounds
1
E-value
5.99439
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.298 Low confidence
Statistical Significance
0.1361
Supporting Reference Compounds
507
E-value
1059.92
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.284 Low confidence
Statistical Significance
0.0654
Supporting Reference Compounds
296
E-value
508.823
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.284 Low confidence
Statistical Significance
0.1211
Supporting Reference Compounds
425
E-value
942.832
Induced myeloid leukemia cell differentiation protein Mcl-1 structureClick to view 3D structureInduced myeloid leukemia cell differentiation protein Mcl-1Q07820HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0938
Supporting Reference Compounds
343
E-value
730.07
Click to view 3D structureDNA damage-inducible transcript 3 proteinP35639Mus musculusPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.264 Low confidence
Statistical Significance
0.0747
Supporting Reference Compounds
226
E-value
581.378
X-box-binding protein 1 structureClick to view 3D structureX-box-binding protein 1P17861HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.264 Low confidence
Statistical Significance
0.0747
Supporting Reference Compounds
227
E-value
581.456
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0174
Supporting Reference Compounds
112
E-value
135.458
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.274 Low confidence
Statistical Significance
0.4032
Supporting Reference Compounds
1301
E-value
3139.04
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available