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Compound Detail

CHEMBL4760439

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COc1ccc(CSCc2nn[nH]c2CNS(=O)(=O)c2ccc(I)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4760439
Phase Preclinical
Structure Type MOL
InChI Key KBUMSYMXWBHFCY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

530.4
MW (Da)
3.33
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.41
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19IN4O3S2
MW 530.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.73

Activity Summary

IC50 2 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase VIM-2
CHEMBL5798
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase VIM-2 IC50 = 21000.0 nM 4.68 Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence... 32631568

Literature References

PubMed DOI Target Context # Activities
32631568 10.1016/j.bmc.2020.115598 Beta-lactamase VIM-2 2
32631568 10.1016/j.bmc.2020.115598 GIM-1 protein 2
32631568 10.1016/j.bmc.2020.115598 Unchecked 2

Data from ChEMBL 36 via Core Engine