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Compound Detail

CHEMBL5740498

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COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(-c2ncco2)cc(Cl)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5740498
Phase Preclinical
Structure Type MOL
InChI Key ZCOUKFPJHRUILP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

456.9
MW (Da)
5.18
ALogP
6
HBA
2
HBD
101.7
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H17ClN2O5S
MW 456.91
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.03

Activity Summary

IC50 1 meas. best 6.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-citrate synthase
CHEMBL3720
 IC50 6.56 6.56 275.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-citrate synthase IC50 = 275.0 nM 6.56 ADP-Glo Assay: Materials and Instruments Used in the ADP-Glo AssayVendor Cat No.... -

Data from ChEMBL 36 via Core Engine