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Compound Detail

CHEMBL216052

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Cc1cc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)cc(C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216052
Phase Preclinical
Structure Type MOL
InChI Key MQPIZZYYYNDDAG-QRWMCTBCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
2.24
ALogP
5
HBA
5
HBD
115.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O5S
MW 430.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.11

Activity Summary

Ki 1 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase L1
CHEMBL3326
 Ki 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase L1 Ki = 540.0 nM 6.27 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 2

Data from ChEMBL 36 via Core Engine