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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL10758
CHEMBL10758
Compound Name AZEPINDOLE
ChEMBL Synonyms Azepindole | MCN-2453
Max Phase 0
Trade Names
Molecular Formula C12H14N2

Additional synonyms for CHEMBL10758 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C1CNCc2cc3ccccc3n2C1
Standard InChI InChI=1S/C12H14N2/c1-2-5-12-10(4-1)8-11-9-13-6-3-7-14(11)12/ ...
Download InChI
Standard InChI Key FEJCIXJKPISCJV-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL10758

Molecule Features

CHEMBL10758 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov AZEPINDOLE
The Cochrane Collaboration AZEPINDOLE

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 CHEMBL10758. 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
CHEMBL2208 MAP kinase-activated protein kinase 2 Homo sapiens 0.996
CHEMBL2345 Ribosomal protein S6 kinase alpha 3 Homo sapiens 0.890
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.400
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.241
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.218

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2208 MAP kinase-activated protein kinase 2 Homo sapiens 0.966
CHEMBL2345 Ribosomal protein S6 kinase alpha 3 Homo sapiens 0.924
CHEMBL225 Serotonin 2c (5-HT2c) receptor Homo sapiens 0.643
CHEMBL3371 Serotonin 6 (5-HT6) receptor Homo sapiens 0.443
CHEMBL3105 Poly [ADP-ribose] polymerase-1 Homo sapiens 0.433
CHEMBL224 Serotonin 2a (5-HT2a) receptor Homo sapiens 0.313

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
186.3 186.1157 1.83 0 16.96 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 1 0 2 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.85 2.94 0 2 14 0.66

Structural Alerts

There are no structural alerts for CHEMBL10758

Compound Cross References

ChemSpider ChemSpider:FEJCIXJKPISCJV-UHFFFAOYSA-N
Wikipedia Azepindole

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL10758



ACToR 26304-61-0
EPA CompTox Dashboard DTXSID40180916
FDA SRS 6BB6FW9T8J
IBM Patent System E94F45076218E9DE4AE5398F8319394F
Nikkaji J19.709B
PubChem 33471
PubChem: Thomson Pharma 15487435
SureChEMBL SCHEMBL120676
ZINC ZINC000000000983

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