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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL562668
CHEMBL562668
Compound Name OTENABANT
ChEMBL Synonyms CP-945598 | CP-945,598 | OTENABANT HYDROCHLORIDE | Otenabant hydrochloride | OTENABANT | CP-945598-01
Max Phase 3
Trade Names
Molecular Formula C25H25Cl2N7O

Additional synonyms for CHEMBL562668 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC1(CCN(CC1)c2ncnc3c2nc(c4ccccc4Cl)n3c5ccc(Cl)cc5)C(=O)N
Standard InChI InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25) ...
Download InChI
Standard InChI Key UNAZAADNBYXMIV-UHFFFAOYSA-N

Sources

  • Clinical Candidates
  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL562668

Molecule Features

CHEMBL562668 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Mechanism of Action

Mechanism of Action ChEMBL Target References
Cannabinoid CB1 receptor antagonist Cannabinoid CB1 receptor PubMed

Clinical Data

ClinicalTrials.gov OTENABANT
The Cochrane Collaboration OTENABANT

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 CHEMBL562668. 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
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 1.000
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.999
CHEMBL4282 Serine/threonine-protein kinase AKT Homo sapiens 0.974
CHEMBL2431 Serine/threonine-protein kinase AKT2 Homo sapiens 0.838

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL4816 Serine/threonine-protein kinase AKT3 Homo sapiens 1.000
CHEMBL218 Cannabinoid CB1 receptor Homo sapiens 0.990
CHEMBL4282 Serine/threonine-protein kinase AKT Homo sapiens 0.856
CHEMBL2431 Serine/threonine-protein kinase AKT2 Homo sapiens 0.612

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
510.4 509.1498 4.35 6 101.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.99 4.77 4.71 4 35 0.4

Structural Alerts

There are no structural alerts for CHEMBL562668

Compound Cross References

ChemSpider ChemSpider:UNAZAADNBYXMIV-UHFFFAOYSA-N
Wikipedia Otenabant

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL562668



ACToR 686344-29-6
BindingDB 27337
DrugBank DB11745
FDA SRS J8211Y53EF
Guide to Pharmacology 9232
IBM Patent System 34D537E4762761B3937D211D938598CC
Nikkaji J2.824.897K
PubChem 10052040
PubChem: Thomson Pharma 15035597
SureChEMBL SCHEMBL1622757
ZINC ZINC000003948997

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