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Compound Detail

CHEMBL5090517

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O=C(CCS)Nc1cccc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5090517
Phase Preclinical
Structure Type MOL
InChI Key IMJQVWNXOWQSPB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
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 -1.19

Activity Summary

IC50 4 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BlaVIM-1
CHEMBL1255155
 IC50 5.92 5.92 1200.0 1
Unchecked
CHEMBL612545
 IC50 5.4 5.295 4000.0 2
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.17 4.17 68000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BlaVIM-1 IC50 = 1200.0 nM 5.92 Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of Escherichia coli NDM-1 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 6400.0 nM 5.19 Inhibition of Escherichia coli IMP-7 using fluorocillin as substrate incubated f... 35188771
Matrix metalloproteinase-14 IC50 = 68000.0 nM 4.17 Inhibition of human MMP-14 35188771

Literature References

PubMed DOI Target Context # Activities
35188771 10.1021/acs.jmedchem.1c01755 Escherichia coli 20
35188771 10.1021/acs.jmedchem.1c01755 ADMET 10
35188771 10.1021/acs.jmedchem.1c01755 Klebsiella pneumoniae 6
35188771 10.1021/acs.jmedchem.1c01755 Unchecked 3
35188771 10.1021/acs.jmedchem.1c01755 Enterobacter cloacae 3
35188771 10.1021/acs.jmedchem.1c01755 Pseudomonas aeruginosa 3
35188771 10.1021/acs.jmedchem.1c01755 Matrix metalloproteinase-14 2
35188771 10.1021/acs.jmedchem.1c01755 Streptococcus pneumoniae 1
35188771 10.1021/acs.jmedchem.1c01755 Acinetobacter baumannii 1
35188771 10.1021/acs.jmedchem.1c01755 Serratia marcescens 1
35188771 10.1021/acs.jmedchem.1c01755 A549 1
35188771 10.1021/acs.jmedchem.1c01755 HEK293 1
35188771 10.1021/acs.jmedchem.1c01755 HepG2 1
35188771 10.1021/acs.jmedchem.1c01755 Disintegrin and metalloproteinase domain-containing protein 17 1
35188771 10.1021/acs.jmedchem.1c01755 Neutrophil collagenase 1
35188771 10.1021/acs.jmedchem.1c01755 Matrilysin 1
35188771 10.1021/acs.jmedchem.1c01755 Stromelysin-1 1
35188771 10.1021/acs.jmedchem.1c01755 72 kDa type IV collagenase 1
35188771 10.1021/acs.jmedchem.1c01755 Interstitial collagenase 1
35188771 10.1021/acs.jmedchem.1c01755 No relevant target 1

Data from ChEMBL 36 via Core Engine