Amicarbazone (CED0024115)

Record Information
Version1.0
Creation Date2016-05-19 03:11:40 UTC
Update Date2026-08-18 02:45:06 UTC
SynCED IDCED0024115
Secondary Accession Numbers
  • CHEM009820
Identification
Common NameAmicarbazone
ClassSmall Molecule
Description
Amicarbazone is an organic compound with the chemical formula C10H19N5O2 and an average molecular weight of 241.29 g/mol. Amicarbazone belongs to the triazoles, a subclass of azoles within the organic compounds. It is classified within the superclass of organoheterocyclic compounds and is utilized as an industrial biocide. The compound has been identified in 25 recorded sources across several sectors. Within drinking water and water supply systems, it is found in tap water, bottled water, desalinated water, and drinking water. In aquatic systems and sediments, it is present in freshwater, seawater, surface water, and groundwater. It is also recorded in wastewater, sanitation, and biosolids, including unspecified wastewater, industrial wastewater, wastewater treatment effluent, and mine wastewater. Additionally, the compound is found in building and construction materials such as roofs, floors, and waterproofing sprays, as well as in appliances and HVAC and refrigerants, specifically water heaters and water coolers. It has also been detected in electrical and electronic equipment, including x ray tubes, television systems, magnets, and gas filled discharge tubes with solid cathode. Recorded exposure routes for amicarbazone include touch, oral, and inhalation.
Contaminant Type
  • PMT
Chemical Structure
Synonyms
ValueSource
4-Amino-4,5-dihydro-N-(1,1-dimethylethyl)-3-(1-methylethyl)-5-oxo-1H-1,2,4-triazole-1-carboxamideChEBI
4-Amino-N-tert-butyl-4,5-dihydro-3-isopropyl-5-oxo-1H-1,2,4-triazole-1-carboxamideChEBI
DinamicChEBI
Chemical FormulaC10H19N5O2
Average Molecular Mass241.295 g/mol
Monoisotopic Mass241.154 g/mol
CAS Registry Number129909-90-6
IUPAC Name4-amino-N-tert-butyl-5-oxo-3-(propan-2-yl)-4,5-dihydro-1H-1,2,4-triazole-1-carboximidic acid
Traditional Name4-amino-N-tert-butyl-3-isopropyl-5-oxo-1,2,4-triazole-1-carboximidic acid
SMILESCC(C)C1=NN(C(O)=NC(C)(C)C)C(=O)N1N
InChI IdentifierInChI=1S/C10H19N5O2/c1-6(2)7-13-15(9(17)14(7)11)8(16)12-10(3,4)5/h6H,11H2,1-5H3,(H,12,16)
InChI KeyORFPWVRKFLOQHK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as triazoles. Triazoles are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassTriazoles
Direct ParentTriazoles
Alternative Parents
Substituents
  • Triazoline
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Carbonic acid derivative
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.54 g/LALOGPS
logP1ALOGPS
logP1.35ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)2.08ChemAxon
pKa (Strongest Basic)3.08ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area94.52 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity64.32 m³·mol⁻¹ChemAxon
Polarizability25.79 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0790000000-7ffda9bac93c36b8db0aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-1900000000-a244eef6584d17966e9fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0kdl-9800000000-85f4c951d3c1fa5f971eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-006x-3940000000-aaea3efc89bbb887b21eNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03kc-2910000000-9c6881c467be89bc45e0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-9400000000-5ef0fb500e8b06400a84Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
3919.0 Log mg/kg [2200:7000]RatLD50oralpredictedNot AvailableNot Available
70.0 mg/kg-day European RabbitLOELoralexperimentalNot AvailableECOTOX - EPA ORD
20.0 mg/kg-day European RabbitNOELoralexperimentalNot AvailableECOTOX - EPA ORD
31.5 mg/kg-day DogNOELoralexperimentalNot AvailableECOTOX - EPA ORD
64.5 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
1.8 mg/kg-day DogNOELoralexperimentalNot AvailableECOTOX - EPA ORD
2.3 mg/kg-day DogLOELoralexperimentalNot AvailableECOTOX - EPA ORD
34.6 mg/kg-day DogNOELoralexperimentalNot AvailableECOTOX - EPA ORD
300.0 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
100.0 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
25.3 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
66.6 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
70.0 mg/kg-day European RabbitNOELoralexperimentalNot AvailableECOTOX - EPA ORD
2.3 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
25.3 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
66.6 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
29.5 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
2.7 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
31.5 mg/kg-day DogNOELoralexperimentalNot AvailableECOTOX - EPA ORD
2.7 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
29.5 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
15.0 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
25.3 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
66.6 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
64.5 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
300.0 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
64.5 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
29.5 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
20.0 mg/kg-day European RabbitLOELoralexperimentalNot AvailableECOTOX - EPA ORD
5.0 mg/kg-day European RabbitNOELoralexperimentalNot AvailableECOTOX - EPA ORD
66.6 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
66.6 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
15.0 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
70.0 mg/kg-day European RabbitLOELoralexperimentalNot AvailableECOTOX - EPA ORD
64.5 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
25.3 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
66.6 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
34.6 mg/kg-day DogNOELoralexperimentalNot AvailableECOTOX - EPA ORD
64.5 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
29.5 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
64.5 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
29.5 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
64.5 mg/kg-day RatLOELoralexperimentalNot AvailableECOTOX - EPA ORD
29.5 mg/kg-day RatNOELoralexperimentalNot AvailableECOTOX - EPA ORD
34.6 mg/kg-day DogNOELoralexperimentalNot AvailableECOTOX - EPA ORD
31.5 mg/kg-day DogNOELoralexperimentalNot AvailableECOTOX - EPA ORD
31.5 mg/kg-day DogNOELoralexperimentalNot AvailableECOTOX - EPA ORD
34.6 mg/kg-day DogNOELoralexperimentalNot AvailableECOTOX - EPA ORD
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000003Irrigation water?Irrigation water can serve as a vector for synthetic chemical contamination due to its potential exposure to agricultural inputs such as fertilizers, pesticides, and herbicides.Agriculture & land managementNot Available
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementNot Available
CEDs000027Water Coolers?Water coolers can be a source of synthetic chemical contamination due to various materials used in their construction and operation.Appliances, HVAC & refrigerantsNot Available
CEDs000043Water heaters?Water heaters can be a source of synthetic chemical contamination primarily through the materials and coatings used in their construction.Appliances, HVAC & refrigerantsNot Available
CEDs000050Groundwater?Groundwater serves as a vital resource for drinking water and agricultural irrigation but is increasingly susceptible to contamination from synthetic chemicals.Aquatic systems & sedimentsNot Available
CEDs000051Surface water?Surface water can serve as a significant vector for the introduction of synthetic chemical contaminants into aquatic ecosystems.Aquatic systems & sedimentsNot Available
CEDs000052Seawater?Seawater can serve as a significant reservoir for synthetic chemical contamination due to various industrial activities, including shipping, oil drilling, and coastal manufacturing.Aquatic systems & sedimentsNot Available
CEDs000053Freshwater?Freshwater bodies, including rivers, lakes, and reservoirs, can serve as significant sources of synthetic chemical contamination due to various anthropogenic activities.Aquatic systems & sedimentsNot Available
CEDs000070Stormwater runoff?Stormwater runoff refers to the flow of rainwater or melted snow that does not soak into the ground and instead collects pollutants as it travels over impervious surfaces such as roads and parking lots.Automotive & urban infrastructureNot Available
CEDs000088Waterproofing sprays?Waterproofing sprays are synthetic chemical formulations designed to create a protective barrier against moisture on various surfaces, including fabrics, wood, and masonry.Building & ConstructionNot Available
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000116Tap water?Tap water can be a potential source of synthetic chemical contamination due to various industrial processes and agricultural runoff.Drinking water & water supplyNot Available
CEDs000117Bottled water?Bottled water, while perceived as a safe and convenient alternative to tap water, can be a source of synthetic chemical contamination.Drinking water & water supplyNot Available
CEDs000118Desalinated water?Desalinated water, produced through processes such as reverse osmosis or distillation, is increasingly utilized to meet freshwater demands in various regions.Drinking water & water supplyNot Available
CEDs000181Ballast 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 & aquacultureNot Available
CEDs000182Bilge 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 & aquacultureNot Available
CEDs000468Industrial wastewater?Industrial wastewater is a byproduct generated during various manufacturing and processing activities, which often contains a complex mixture of organic and inorganic synthetic chemicals.Wastewater, sanitation & biosolidsNot Available
CEDs000470Wastewater treatment effluent?Wastewater treatment effluent is the liquid byproduct discharged from the treatment processes designed to remove contaminants from wastewater.Wastewater, sanitation & biosolidsNot Available
CEDs000475Mine wastewater?Mine wastewater refers to the liquid waste generated during the extraction and processing of minerals.Wastewater, sanitation & biosolidsNot Available
CEDs000477Wastewater, unspecified?Wastewater refers to water that has been adversely affected in quality by anthropogenic influence, typically through domestic, industrial, or agricultural activities.Wastewater, sanitation & biosolidsNot Available
CEDs000497Floors?Floors in built environments can be a significant source of synthetic chemical contamination due to the materials and finishes used in their construction.Building & ConstructionNot Available
CEDs000499Roofs?Roofs can be a significant source of synthetic chemical contamination due to the materials used in their construction and maintenance.Building & ConstructionNot Available
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 EquipmentNot Available
CEDs000523Gas Filled Discharge Tubes With Solid Cathode?Gas Filled Discharge Tubes with Solid Cathodes are electrical components that facilitate the flow of current by ionizing gas within a sealed tube.Electrical & Electronic EquipmentNot Available
CEDs000527Magnets?Magnets, commonly used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials used in their production.Electrical & Electronic EquipmentNot Available
CEDs000537Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.Electrical & Electronic EquipmentNot Available
CEDs000540X Ray Tubes?X-ray tubes are devices used to produce X-rays for various applications, including medical imaging and industrial inspections.Electrical & Electronic EquipmentNot Available
CEDs000545Food 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 & cookwareNot Available
CEDs000556Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.Household cleaning & consumer productsNot Available
CEDs000561Perfumes 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 productsNot Available
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingNot Available
CEDs000583Anchoring Equipment?Anchoring equipment, commonly used in marine applications, can be a source of synthetic chemical contamination due to the materials and coatings utilized in their manufacturing.Marine, shipping & aquacultureNot Available
CEDs000592Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.Marine, shipping & aquacultureNot Available
CEDs000596Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.Agriculture & land managementNot Available
CEDs000597Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.Agriculture & land managementNot Available
CEDs000598Fertiliser Distributors?Fertiliser distributors play a critical role in the supply of synthetic fertilizers, which are widely used to enhance soil fertility and crop yield.Agriculture & land managementNot Available
CEDs000600Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.Agriculture & land managementNot Available
CEDs000602Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.Agriculture & land managementNot Available
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 managementNot Available
CEDs000604Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.Agriculture & land managementNot Available
CEDs000605Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.Agriculture & land managementNot Available
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementNot Available
CEDs000607Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.Agriculture & land managementNot Available
CEDs000608Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.Agriculture & land managementNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
CEDs000630Toys?Toys, particularly those made from synthetic materials such as plastics, can be a source of chemical contamination due to the presence of various additives and compounds used in their production.Recreation & sports surfacesNot Available
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsNot Available
CEDs000671Airplanes And Helicopters?Airplanes and helicopters are significant sources of synthetic chemical contamination primarily through the use of aviation fuels, lubricants, and de-icing agents.Aviation & AerospaceNot Available
CEDs000673Unmanned Aerial Vehicles?Unmanned Aerial Vehicles (UAVs), commonly known as drones, utilize various synthetic chemicals in their manufacturing, operation, and maintenance processes.Aviation & AerospaceNot Available
CEDs000678Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.Agriculture & land managementNot Available
CEDs000679Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.Agriculture & land managementNot Available
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionNot Available
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 processingNot Available
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsNot Available
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsNot Available
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsNot Available
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P19491Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.192 Low confidence
Statistical Significance
0.0321
Supporting Reference Compounds
34
E-value
250.207
Glutamate receptor 3 structureClick to view 3D structureGlutamate receptor 3P19492Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.177
Applicability Domain
0.192 Low confidence
Statistical Significance
0.0483
Supporting Reference Compounds
30
E-value
376.323
Glutamate receptor 4 structureClick to view 3D structureGlutamate receptor 4P19493Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.17
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0414
Supporting Reference Compounds
25
E-value
322.685
Click to view 3D structureG protein-coupled receptor kinase 5Q8VEB1Mus musculusPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.169 Low confidence
Statistical Significance
0.0354
Supporting Reference Compounds
1
E-value
275.431
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P42261HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.188 Low confidence
Statistical Significance
0.1186
Supporting Reference Compounds
37
E-value
923.136
Click to view 3D structureGlutamate receptor 4P48058HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0557
Supporting Reference Compounds
25
E-value
433.309
Prothrombin structureClick to view 3D structureProthrombinP00734HumansPredicted (SEA)
Prediction Confidence Score
0.169
Applicability Domain
0.186 Low confidence
Statistical Significance
0.8921
Supporting Reference Compounds
331
E-value
6945.32
Coagulation factor XII structureClick to view 3D structureCoagulation factor XIIP00748HumansPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.177 Low confidence
Statistical Significance
0.6512
Supporting Reference Compounds
73
E-value
5069.54
Glutamate receptor 1 structureClick to view 3D structureGlutamate receptor 1P19490Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.188 Low confidence
Statistical Significance
0.1376
Supporting Reference Compounds
37
E-value
1071.36
Calmodulin-domain protein kinase 1 structureClick to view 3D structureCalmodulin-domain protein kinase 1Q9BJF5Toxoplasma gondiiPredicted (SEA)
Prediction Confidence Score
0.168
Applicability Domain
0.197 Low confidence
Statistical Significance
0.3187
Supporting Reference Compounds
35
E-value
2481.21
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.197 Low confidence
Statistical Significance
0.9777
Supporting Reference Compounds
1158
E-value
7611.4
Click to view 3D structureReverse transcriptaseQ06347Human immunodeficiency virus 2Predicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.167 Low confidence
Statistical Significance
0.0183
Supporting Reference Compounds
1
E-value
142.308
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.167
Applicability Domain
0.167 Low confidence
Statistical Significance
0.007
Supporting Reference Compounds
1
E-value
54.8837
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)
Prediction Confidence Score
0.166
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9681
Supporting Reference Compounds
779
E-value
7536.35
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)
Prediction Confidence Score
0.165
Applicability Domain
0.175 Low confidence
Statistical Significance
0.964
Supporting Reference Compounds
742
E-value
7504.74
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P22756Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.188 Low confidence
Statistical Significance
0.1606
Supporting Reference Compounds
45
E-value
1250.57
Click to view 3D structureGlutamate receptor ionotropic, kainate 5Q16478HumansPredicted (SEA)
Prediction Confidence Score
0.164
Applicability Domain
0.179 Low confidence
Statistical Significance
0.0328
Supporting Reference Compounds
17
E-value
255.345
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9914
Supporting Reference Compounds
1498
E-value
7718.36
Epidermal growth factor receptor structureClick to view 3D structureEpidermal growth factor receptorP00533HumansPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.17 Low confidence
Statistical Significance
0.9856
Supporting Reference Compounds
1301
E-value
7673.05
Urokinase-type plasminogen activator structureClick to view 3D structureUrokinase-type plasminogen activatorP00749HumansPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.186 Low confidence
Statistical Significance
0.7913
Supporting Reference Compounds
151
E-value
6160.13
Glutamate receptor 2 structureClick to view 3D structureGlutamate receptor 2P42262HumansPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.188 Low confidence
Statistical Significance
0.2395
Supporting Reference Compounds
41
E-value
1864.33
Click to view 3D structureGlutamate receptor 3P42263HumansPredicted (SEA)
Prediction Confidence Score
0.162
Applicability Domain
0.188 Low confidence
Statistical Significance
0.0309
Supporting Reference Compounds
16
E-value
240.788
Casein kinase I isoform alpha structureClick to view 3D structureCasein kinase I isoform alphaP48729HumansPredicted (SEA)
Prediction Confidence Score
0.161
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9696
Supporting Reference Compounds
674
E-value
7548.1
Macrophage colony-stimulating factor 1 receptor structureClick to view 3D structureMacrophage colony-stimulating factor 1 receptorP07333HumansPredicted (SEA)
Prediction Confidence Score
0.161
Applicability Domain
0.175 Low confidence
Statistical Significance
0.9722
Supporting Reference Compounds
833
E-value
7568.81
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)
Prediction Confidence Score
0.16
Applicability Domain
0.167 Low confidence
Statistical Significance
0.9956
Supporting Reference Compounds
1538
E-value
7750.36
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID132840
PubChem Compound ID153920
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available