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Compound Detail

CHEMBL4793717

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O=S(=O)(NCc1[nH]nnc1CNC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793717
Phase Preclinical
Structure Type MOL
InChI Key OFVIUHIFPZJHNX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

470.4
MW (Da)
3.65
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H25Cl2N5O2S
MW 470.43
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.53

Activity Summary

IC50 1 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase VIM-2
CHEMBL5798
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase VIM-2 IC50 = 120.0 nM 6.92 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