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Compound Detail

CHEMBL5094801

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O=C(CCS)Nc1ccc(C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5094801
Phase Preclinical
Structure Type MOL
InChI Key CHPBMGLEWJWPAR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

225.3
MW (Da)
1.64
ALogP
3
HBA
3
HBD
66.4
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H11NO3S
MW 225.27
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BlaVIM-1
CHEMBL1255155
 IC50 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BlaVIM-1 IC50 = 600.0 nM 6.22 Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Escherichia coli NDM-1 using fluorocillin as substrate incubated f... 35188771

Literature References

PubMed DOI Target Context # Activities
35188771 10.1021/acs.jmedchem.1c01755 Unchecked 2
35188771 10.1021/acs.jmedchem.1c01755 BlaVIM-1 1
35188771 10.1021/acs.jmedchem.1c01755 No relevant target 1

Data from ChEMBL 36 via Core Engine