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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL578211
CHEMBL578211
Compound Name COTININE
ChEMBL Synonyms Cotinine | Cotinine Fumarate
Max Phase 0
Trade Names
Molecular Formula C10H12N2O

Additional synonyms for CHEMBL578211 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@@H](CCC1=O)c2cccnc2
Standard InChI InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3, ...
Download InChI
Standard InChI Key UIKROCXWUNQSPJ-VIFPVBQESA-N

Molecule Features

CHEMBL578211 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are no structural alerts for CHEMBL578211

Alternate Forms of Compound in ChEMBL


CHEMBL578211

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL578211. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.997
CHEMBL3916 Acetylcholine receptor protein delta chain Torpedo californica 0.993
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.993
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.957
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 0.754
CHEMBL2722 Cytochrome P450 11B2 Homo sapiens 0.426
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.253



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.999
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.998
CHEMBL3916 Acetylcholine receptor protein delta chain Torpedo californica 0.994
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.986
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 0.944
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.675
CHEMBL2722 Cytochrome P450 11B2 Homo sapiens 0.336

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
176.2 176.095 0.3 1 33.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.72 .08 .07 1 13 0.62

Compound Cross References

ChemSpider ChemSpider:UIKROCXWUNQSPJ-VIFPVBQESA-N
PubChem SID: 144204770 SID: 26753539 SID: 50106041 SID: 50106042 SID: 50106043 SID: 50106044 SID: 90341278
Wikipedia Cotinine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL578211



ACToR 486-56-6
BindinDB 50370573
ChEBI 68641
eMolecules 493517
FDA SRS K5161X06LL
IBM Patent System C9D3F1A41670D8B63263EF960FFC6075
IBM Patents WO1992018868A1 US6025149 US20100076006 US20040099269 EP2010517A1 EP1562936B1 WO2007085357A1 WO2007150001A1 US6803040 WO2004011441A1 EP1331960A2 US5594011 US20090246886 WO2008065424A1 WO2002014547A2 US20080171775 US7256193 US7122198 US20030181416 US20060018933 WO2005063296A2 US5846983 US20080311176 US5714341 EP1803718B1 EP1844000A1 US20040259775 US4655231 US20100099730 US7495109 EP1379668B1 WO2009121018A2 US20090074677 WO2009105759A2 EP2086527A2 US7585641 WO2004092707A2 WO2005014090A1 US20100311792 WO2008107701A1 EP1412368A2 EP2091936A1 WO2003034900A2 EP1598340B1 WO2009010296A2 US20090233963 US20100087422 US20100065052 US6156431 EP0409176A3 US20070032500 WO2009105655A1 WO2006127695A3 US20100068155 EP2205169A1 WO2002081732A1 EP2139354A2 EP1667694B1 US20040224012 US20060280736 EP0634014A1 EP1849780A1 WO2008098019A2 US20100113460 WO2008124010A1 WO2003093294A2 EP2023874A2 US20100209449 WO2007143211A2 WO2007064636A1 WO2003094900A1 US5972974 WO2008129020A1 US20070225366 WO2003066030A2 WO1999004043A1 WO1998031832A1 EP1922329A2 EP1578422B1 WO2000030641A1 US20030018041 WO1996029076A2 US6294392 US7622634 EP1664041A1 US20020004208 US5501697 US6638528 WO2006021807A2 EP1666030A1 WO2003101953A2 US7517699 WO2009032244A1 EP1810970B1 US20080138423 US7858637 US5723477 US7689287 US20060235022 EP1438020A2
LINCS LSM-5986
MolPort MolPort-001-742-588
NIH Clinical Collection SAM001247007
Nikkaji J6.013E
PubChem 854019
PubChem: Thomson Pharma 15321989 15195099
SureChEMBL SCHEMBL49060
ZINC ZINC00402766

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/UIKROCXWUNQSPJ-VIFPVBQESA-N spacer
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