ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL12552
CHEMBL12552
Compound Name BIMAKALIM
ChEMBL Synonyms Bimakalim
Max Phase 0
Trade Names
Molecular Formula C17H14N2O2

Additional synonyms for CHEMBL12552 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)Oc2ccc(cc2C(=C1)N3C=CC=CC3=O)C#N
Standard InChI InChI=1S/C17H14N2O2/c1-17(2)10-14(19-8-4-3-5-16(19)20)13-9-1 ...
Download InChI
Standard InChI Key JTVSKASWNROQQF-UHFFFAOYSA-N

Sources

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

Alternate Forms of Compound in ChEMBL


CHEMBL12552

Molecule Features

CHEMBL12552 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 BIMAKALIM
The Cochrane Collaboration BIMAKALIM

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 CHEMBL12552. 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
CHEMBL2169736 Tyrosyl-DNA phosphodiesterase 2 Homo sapiens 0.982
CHEMBL1871 Androgen Receptor Homo sapiens 0.953
CHEMBL208 Progesterone receptor Homo sapiens 0.872
CHEMBL3227 Metabotropic glutamate receptor 5 Homo sapiens 0.819
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.513
CHEMBL240 HERG Homo sapiens 0.293



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL2169736 Tyrosyl-DNA phosphodiesterase 2 Homo sapiens 1.000
CHEMBL1871 Androgen Receptor Homo sapiens 0.989
CHEMBL240 HERG Homo sapiens 0.714
CHEMBL1994 Mineralocorticoid receptor Homo sapiens 0.691
CHEMBL208 Progesterone receptor Homo sapiens 0.581
CHEMBL3227 Metabotropic glutamate receptor 5 Homo sapiens 0.393
CHEMBL2524 Alpha-galactosidase A Homo sapiens 0.237
CHEMBL3132741 Peregrin Homo sapiens 0.232

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
278.3 278.1055 2.78 1 55.02 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 3.53 3.53 2 21 0.81

Structural Alerts

There are 2 structural alerts for CHEMBL12552. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JTVSKASWNROQQF-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL12552



ACToR 117545-11-6
EPA CompTox Dashboard DTXSID40151803
FDA SRS 4MP5GR4H9L
IBM Patent System 28E8FF5D93A5866261B33329FBCC1E22
Nikkaji J272.989J
NMRShiftDB 10022073
PubChem 60674
PubChem: Drugs of the Future 12014255
PubChem: Thomson Pharma 14824375
SureChEMBL SCHEMBL231904
ZINC ZINC000000001030

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