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Compound Detail

CHEMBL4471512

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C[C@@](C[C@H]1CC(c2ccc(C#CC3CC3)cc2)=NO1)(C(=O)NO)S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471512
Phase Preclinical
Structure Type MOL
InChI Key RVPLGBUQCDZREP-VQIMIIECSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
1.64
ALogP
6
HBA
2
HBD
105.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N2O5S
MW 390.46
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.45

Activity Summary

IC50 1 meas.
Kd 1 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UDP-3-O-acyl-N-acetylglucosamine deacetylase
CHEMBL3855
 Kd 9.77 9.77 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UDP-3-O-acyl-N-acetylglucosamine deacetylase Kd = 0.17 nM 9.77 Binding affinity to Pseudomonas aeruginosa PAO1 NB52019 LpxC after 60 to 420 sec... 30226381

Literature References

PubMed DOI Target Context # Activities
30226381 10.1021/acs.jmedchem.8b01287 Unchecked 4
30226381 10.1021/acs.jmedchem.8b01287 No relevant target 1
30226381 10.1021/acs.jmedchem.8b01287 Pseudomonas aeruginosa 1
30226381 10.1021/acs.jmedchem.8b01287 Escherichia coli 1
30226381 10.1021/acs.jmedchem.8b01287 Klebsiella pneumoniae 1
30226381 10.1021/acs.jmedchem.8b01287 UDP-3-O-acyl-N-acetylglucosamine deacetylase 1

Data from ChEMBL 36 via Core Engine