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 JDYLMOJCIKYTGV-UHFFFAOYSA-N
Smiles Clc1cc2c(cn1)[nH]c3ccccc23
InChI
InChI=1S/C11H7ClN2/c12-11-5-8-7-3-1-2-4-9(7)14-10(8)6-13-11/h1-6,14H

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H7ClN2
Molecular Weight 202.64
AlogP 3.05
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Polar Surface Area 28.68
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 14.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 44.67 - - -

Cross References

Resources Reference
ChEMBL CHEMBL496742
PubChem 6198020
SureChEMBL SCHEMBL10642293