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Compound Detail

CHEMBL385145

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NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cccc(C(=O)O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385145
Phase Preclinical
Structure Type MOL
InChI Key SQJPEHITWWKEFP-BZSJEYESSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
0.41
ALogP
6
HBA
5
HBD
151.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O5S
MW 430.49
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.36

Activity Summary

Ki 1 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase L1
CHEMBL3326
 Ki 7.58 7.58 26.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase L1 Ki = 26.0 nM 7.58 Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase 16875814

Literature References

PubMed DOI Target Context # Activities
16875814 10.1016/j.bmcl.2006.07.001 Beta-lactamase L1 1

Data from ChEMBL 36 via Core Engine