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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 2
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

Sources

  • BindingDB Database
  • Curated Drug Metabolism Pathways
  • PubChem BioAssays
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL578211

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

ClinicalTrials.gov COTININE
The Cochrane Collaboration COTININE

Metabolites for CHEMBL578211

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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 0.998
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.991
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.960
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 0.895
CHEMBL2722 Cytochrome P450 11B2 Homo sapiens 0.556
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 0.208
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.208



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5136 Platelet activating factor receptor Cavia porcellus 0.999
CHEMBL1835 Thromboxane-A synthase Homo sapiens 0.997
CHEMBL2492 Neuronal acetylcholine receptor protein alpha-7 subunit Homo sapiens 0.984
CHEMBL4980 Neuronal acetylcholine receptor protein alpha-7 subunit Rattus norvegicus 0.980
CHEMBL2722 Cytochrome P450 11B2 Homo sapiens 0.476
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 0.335

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

Structural Alerts

There are no structural alerts for CHEMBL578211

Compound Cross References

ChemSpider ChemSpider:UIKROCXWUNQSPJ-VIFPVBQESA-N
PubChem SID: 144204770 SID: 170466160 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
BindingDB 50370573
Brenda 148713
ChEBI 68641
DrugCentral 737
eMolecules 493517
EPA CompTox Dashboard DTXSID1047576
FDA SRS K5161X06LL
IBM Patent System C9D3F1A41670D8B63263EF960FFC6075
LINCS LSM-5986
Mcule MCULE-8421169764
Metabolights MTBLC68641
MolPort MolPort-001-742-588
NIH Clinical Collection SAM001247007
Nikkaji J6.013E
PharmGKB PA166114414
PubChem 854019
PubChem: Thomson Pharma 15321989 15195099
SureChEMBL SCHEMBL49060
ZINC ZINC000000402766

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