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Compound Detail

CHEMBL1956142

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CC(CCc1ccc(-c2ccc(OCCCN)cc2)cc1)(C(=O)NO)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956142
Phase Preclinical
Structure Type MOL
InChI Key JEKODRORNCCGIZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
2.32
ALogP
6
HBA
3
HBD
118.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H28N2O5S
MW 420.53
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CHEMBL3855
 IC50 7.9 7.9 12.7 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 = 12.7 nM 7.9 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