SID56436733

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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 HCMMPLSOWUBZAH-UHFFFAOYSA-N
Smiles Clc1cccc(NC(=O)c2ccccc2)c1
InChI
InChI=1S/C13H10ClNO/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h1-9H,(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10ClNO
Molecular Weight 231.68
AlogP 3.28
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 29.1
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Plasmodium falciparum
- 8700 - - -

Cross References

Resources Reference
ChEMBL CHEMBL1559759
PubChem 95833
SureChEMBL SCHEMBL3794687
CONTENTS