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Compound Detail

CHEMBL215590

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NC(=O)[C@@H](Cc1ccccc1)NC(=O)C(CCS)NC(=O)c1cc(O)cc(C(=O)O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215590
Phase Preclinical
Structure Type MOL
InChI Key AZKMWSZOGOJTPW-ZYMOGRSISA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
0.72
ALogP
6
HBA
6
HBD
158.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N3O6S
MW 445.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.04

Activity Summary

Ki 3 meas. best 8.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase L1
CHEMBL3326
 Ki 8.68 7.9367 2.1 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase L1 Ki = 2.1 nM 8.68 Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase 16875814
Beta-lactamase L1 Ki = 5.8 nM 8.24 Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase 16875814
Beta-lactamase L1 Ki = 130.0 nM 6.89 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 3

Data from ChEMBL 36 via Core Engine