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Compound Detail

CHEMBL5084254

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COC(=O)c1ccccc1NC(=O)CCS
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084254
Phase Preclinical
Structure Type MOL
InChI Key HYAJLJVYUJLPFQ-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 -1.04

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.945 1000.0 2
BlaVIM-1
CHEMBL1255155
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Escherichia coli IMP-7 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of Escherichia coli NDM-1 using fluorocillin as substrate incubated f... 35188771
BlaVIM-1 IC50 = 10000.0 nM 5.0 Inhibition of Escherichia coli VIM-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