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Compound Detail

CHEMBL3647135

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CC(CCc1ccc(-c2ccc(O)cc2)cc1F)(C(=O)NO)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3647135
Phase Preclinical
Structure Type MOL
InChI Key DKTSHOMTUFWERI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.4
MW (Da)
2.44
ALogP
5
HBA
3
HBD
103.7
PSA (Ų)
0.53
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 C18H20FNO5S
MW 381.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.37

Activity Summary

IC50 1 meas. best 10.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CHEMBL3855
 IC50 10.23 10.23 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 = 0.0592 nM 10.23 Enzyme Assay: IC50 determination in the LpxC enzyme assay was carried out in a s... -

Data from ChEMBL 36 via Core Engine