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Compound Detail

CHEMBL2164512

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C[C@@](CCn1cc(-c2ccccc2)nn1)(C(=O)NO)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2164512
Phase Preclinical
Structure Type MOL
InChI Key YIVYYAFOIOZMKJ-CQSZACIVSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
0.64
ALogP
7
HBA
2
HBD
114.2
PSA (Ų)
0.59
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 C14H18N4O4S
MW 338.39
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.13

Activity Summary

IC50 1 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CHEMBL2163170
 IC50 9.07 9.07 0.8 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 = 0.85 nM 9.07 Inhibition of Pseudomonas aeruginosa LpxC 23046961

Literature References

PubMed DOI Target Context # Activities
23046961 10.1016/j.bmcl.2012.09.058 Pseudomonas aeruginosa 4
23046961 10.1016/j.bmcl.2012.09.058 UDP-3-O-acyl-N-acetylglucosamine deacetylase 1

Data from ChEMBL 36 via Core Engine