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Compound Detail

CHEMBL3647134

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CC(CCc1ccc(-c2ccc3c(c2)OCO3)cc1)(C(=O)NO)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647134
Phase Preclinical
Structure Type MOL
InChI Key NUJZDOQEEVSPKK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
2.32
ALogP
6
HBA
2
HBD
101.9
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO6S
MW 391.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.05

Activity Summary

IC50 1 meas. best 10.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CHEMBL3855
 IC50 10.52 10.52 0.0 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 = 0.0303 nM 10.52 Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a s... -

Data from ChEMBL 36 via Core Engine