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Compound Detail

CHEMBL1956137

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CC(CCc1ccc(OCc2ccncc2)cc1)(C(=O)NO)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956137
Phase Preclinical
Structure Type MOL
InChI Key BXPNUANXXWDSMJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
1.90
ALogP
6
HBA
2
HBD
105.6
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22N2O5S
MW 378.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.44

Activity Summary

IC50 1 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CHEMBL3855
 IC50 7.67 7.67 21.6 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 = 21.6 nM 7.67 Inhibition of Pseudomonas aeruginosa LpxC using UDP-3-O-(R-hydroxydecanoyl)-N-ac... 22175825

Literature References

PubMed DOI Target Context # Activities
22175825 10.1021/jm2014748 UDP-3-O-acyl-N-acetylglucosamine deacetylase 1
22175825 10.1021/jm2014748 Pseudomonas aeruginosa 1
22175825 10.1021/jm2014748 Staphylococcus aureus 1

Data from ChEMBL 36 via Core Engine