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Compound Detail

CHEMBL3917201

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CC(=O)c1ccc(-c2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3917201
Phase Preclinical
Structure Type MOL
InChI Key CIRMNVOQHGJYQO-HXUWFJFHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

389.5
MW (Da)
2.80
ALogP
5
HBA
2
HBD
100.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23NO5S
MW 389.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 10.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CHEMBL3855
 IC50 10.17 10.17 0.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UDP-3-O-acyl-N-acetylglucosamine deacetylase IC50 = 0.0674 nM 10.17 Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a s... -

Data from ChEMBL 36 via Core Engine