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Compound Detail

CHEMBL215784

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CCCCc1ccc(C(=O)NC(CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)O)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL215784
Phase Preclinical
Structure Type MOL
InChI Key PMFOZQDOEGBRKY-GFOWMXPYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
2.65
ALogP
5
HBA
4
HBD
108.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O4S
MW 443.57
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.21

Activity Summary

Ki 2 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase L1
CHEMBL3326
 Ki 6.64 6.64 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase L1 Ki = 230.0 nM 6.64 Inhibition of Stenotrophomonas maltophilia L1 metallo beta lactamase 16875814
Beta-lactamase L1 Ki = 230.0 nM 6.64 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