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Compound Detail

CHEMBL1956127

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C[C@@](CCc1ccc(-c2cccc(-n3cccn3)c2)cc1)(C(=O)NO)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1956127
Phase Preclinical
Structure Type MOL
InChI Key WVHKLUISVAQKSG-OAQYLSRUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
2.78
ALogP
6
HBA
2
HBD
101.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O4S
MW 413.50
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CHEMBL3855
 IC50 7.66 7.66 22.1 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 = 22.1 nM 7.66 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