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Compound Detail

CHEMBL3577962

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O=C(CSc1nnc(-c2ccccc2C(=O)O)[nH]1)Nc1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577962
Phase Preclinical
Structure Type MOL
InChI Key MWUOXWJZZXSQFY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
2.78
ALogP
6
HBA
4
HBD
136.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N6O3S
MW 394.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.60

Activity Summary

Ki 1 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL3562177
 Ki 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase Ki = 3600.0 nM 5.44 Inhibition of Aeromonas veronii metallo-beta-lactamase ImiS expressed in Escheri... 25893049

Literature References

PubMed DOI Target Context # Activities
25893049 10.1021/ml500534c Unchecked 3
25893049 10.1021/ml500534c Metallo-beta-lactamase type 2 2
25893049 10.1021/ml500534c Beta-lactamase L1 2
25893049 10.1021/ml500534c Beta-lactamase 2
25893049 10.1021/ml500534c Beta-lactamase IMP-1 1

Data from ChEMBL 36 via Core Engine