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Compound Detail

CHEMBL45981

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CC(C)(C)c1cc(/C=C2/C(=O)Nc3ncccc32)cc(C(C)(C)C)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45981
Phase Preclinical
Structure Type MOL
InChI Key PEWCKIZLBXHCMC-XNTDXEJSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

350.5
MW (Da)
4.87
ALogP
3
HBA
2
HBD
62.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N2O2
MW 350.46
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.12

Activity Summary

IC50 2 meas. best 5.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2026
 IC50 5.4 5.4 4000.0 1
Chymotrypsin-C
CHEMBL2386
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 4000.0 nM 5.4 Inhibitory activity against beta-lactamase 11931626
Chymotrypsin-C IC50 = 10000.0 nM 5.0 Inhibitory activity against chymotrypsinogen 11931626

Literature References

PubMed DOI Target Context # Activities
11931626 10.1021/jm010533y Beta-lactamase 3
11931626 10.1021/jm010533y Chymotrypsin-C 1
11931626 10.1021/jm010533y Unchecked 1

Data from ChEMBL 36 via Core Engine