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Compound Detail

CHEMBL5284444

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Cc1ccc(-c2cccc(S(N)(=O)=O)c2-c2nnn[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284444
Phase Preclinical
Structure Type MOL
InChI Key JNVRWMYBFOXGPS-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
1.49
ALogP
5
HBA
2
HBD
114.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13N5O2S
MW 315.36
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.43 7.6713 3.7 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.7 nM 8.43 Inhibition of GST-tagged bacterial beta-lactamase NMD-1 expressed in Escherichia... 36475645
Unchecked IC50 = 3.7 nM 8.43 Inhibition of GST tagged NDM-1 (unknown origin) expressed in Escherichia coli BL... 38387069
Unchecked IC50 = 3.9 nM 8.41 Inhibition of GST-tagged bacterial beta-lactamase NMD-1 expressed in Escherichia... 36475645
Unchecked IC50 = 57.5 nM 7.24 Inhibition of GST-tagged bacterial beta-lactamase VIM-1 expressed in Escherichia... 36475645
Unchecked IC50 = 57.0 nM 7.24 Inhibition of GST-tagged bacterial beta-lactamase VIM-1 expressed in Escherichia... 36475645
Unchecked IC50 = 57.0 nM 7.24 Inhibition of GST tagged VIM-1 (unknown origin) expressed in Escherichia coli BL... 38387069
Unchecked IC50 = 64.0 nM 7.19 Inhibition of GST-tagged bacterial beta-lactamase IMP-1 expressed in Escherichia... 36475645
Unchecked IC50 = 64.0 nM 7.19 Inhibition of GST tagged IMP-1 (unknown origin) expressed in Escherichia coli BL... 38387069

Literature References

PubMed DOI Target Context # Activities
36475645 10.1021/acs.jmedchem.2c00766 Unchecked 8
38387069 10.1021/acs.jmedchem.3c01614 Unchecked 3
38387069 10.1021/acs.jmedchem.3c01614 Pseudomonas aeruginosa 3
36475645 10.1021/acs.jmedchem.2c00766 Escherichia coli 2
36475645 10.1021/acs.jmedchem.2c00766 Serratia marcescens 1
36475645 10.1021/acs.jmedchem.2c00766 Klebsiella pneumoniae 1
38387069 10.1021/acs.jmedchem.3c01614 Escherichia coli 1
38387069 10.1021/acs.jmedchem.3c01614 Serratia marcescens 1
38387069 10.1021/acs.jmedchem.3c01614 Klebsiella pneumoniae 1

Data from ChEMBL 36 via Core Engine