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Compound Detail

CHEMBL5088797

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COC(=O)c1ccc(NC(=O)CCS)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5088797
Phase Preclinical
Structure Type MOL
InChI Key DPDZXBQRRCDSGO-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
1.73
ALogP
4
HBA
2
HBD
55.4
PSA (Ų)
0.62
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 C11H13NO3S
MW 239.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -1.10

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BlaVIM-1
CHEMBL1255155
 IC50 7.0 7.0 100.0 1
Unchecked
CHEMBL612545
 IC50 5.96 5.755 1100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BlaVIM-1 IC50 = 100.0 nM 7.0 Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 1100.0 nM 5.96 Inhibition of Escherichia coli IMP-7 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 2800.0 nM 5.55 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 3
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