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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL86837
CHEMBL86837
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H10BrNO

Additional synonyms for CHEMBL86837 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Brc1ccc(\C=C\2/C(=O)Nc3ccccc23)cc1
Standard InChI InChI=1S/C15H10BrNO/c16-11-7-5-10(6-8-11)9-13-12-3-1-2-4-14( ...
Download InChI
Standard InChI Key INAOSTJXLBNFMV-LCYFTJDESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL86837

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
300.2 298.9946 3.94 1 29.1 NEUTRAL


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
12.73 .33 3.71 3.71 2 18 0.79

Structural Alerts

There are 6 structural alerts for CHEMBL86837. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:INAOSTJXLBNFMV-LCYFTJDESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL86837



BindingDB 50065305
eMolecules 27210616
MolPort MolPort-007-952-782
Nikkaji J1.819.667K
PubChem 964113
PubChem: Thomson Pharma 14800456
SureChEMBL SCHEMBL5465141
ZINC ZINC000000574906

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