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Compound Detail

CHEMBL5085103

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N=C(N)NS(=O)(=O)c1ccc(NC(=O)CCS)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5085103
Phase Preclinical
Structure Type MOL
InChI Key OYOHPPXCVUVCOX-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

302.4
MW (Da)
0.12
ALogP
5
HBA
5
HBD
125.1
PSA (Ų)
0.30
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 C10H14N4O3S2
MW 302.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BlaVIM-1
CHEMBL1255155
 IC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 5.68 5.58 2100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BlaVIM-1 IC50 = 500.0 nM 6.3 Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 2100.0 nM 5.68 Inhibition of Escherichia coli NDM-1 using fluorocillin as substrate incubated f... 35188771
Unchecked IC50 = 3300.0 nM 5.48 Inhibition of Escherichia coli IMP-7 using fluorocillin as substrate incubated f... 35188771

Literature References

PubMed DOI Target Context # Activities
35188771 10.1021/acs.jmedchem.1c01755 Escherichia coli 3
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
35188771 10.1021/acs.jmedchem.1c01755 Interstitial collagenase 1
35188771 10.1021/acs.jmedchem.1c01755 72 kDa type IV collagenase 1
35188771 10.1021/acs.jmedchem.1c01755 Stromelysin-1 1
35188771 10.1021/acs.jmedchem.1c01755 Matrilysin 1
35188771 10.1021/acs.jmedchem.1c01755 Neutrophil collagenase 1
35188771 10.1021/acs.jmedchem.1c01755 Matrix metalloproteinase-14 1
35188771 10.1021/acs.jmedchem.1c01755 Disintegrin and metalloproteinase domain-containing protein 17 1
35188771 10.1021/acs.jmedchem.1c01755 Pseudomonas aeruginosa 1
35188771 10.1021/acs.jmedchem.1c01755 HepG2 1
35188771 10.1021/acs.jmedchem.1c01755 HEK293 1
35188771 10.1021/acs.jmedchem.1c01755 A549 1
35188771 10.1021/acs.jmedchem.1c01755 ADMET 1

Data from ChEMBL 36 via Core Engine