PMK103

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key LQCPBWXYQJYVTO-UHFFFAOYSA-N
Smiles Clc1ccc(cc1)c2nn(CCC#N)nc2c3ccc(Cl)cc3Cl
InChI
InChI=1S/C17H11Cl3N4/c18-12-4-2-11(3-5-12)16-17(23-24(22-16)9-1-8-21)14-7-6-13(19)10-15(14)20/h2-7,10H,1,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H11Cl3N4
Molecular Weight 377.66
AlogP 5.7
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 54.5
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Lipid-like ligand receptor (family A GPCR) Cannabinoid receptor
- - - - 26
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Rattus norvegicus
- - - - 26

Cross References

Resources Reference
ChEMBL CHEMBL2237744
PubChem 76329892
CONTENTS