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Compound Detail

CHEMBL50656

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O=C(O)COc1ccc(/N=N/c2ccc3cc(Br)ccc3c2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50656
Phase Preclinical
Structure Type MOL
InChI Key QCURKLGNSOCWSK-QZQOTICOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

401.2
MW (Da)
5.19
ALogP
5
HBA
2
HBD
91.5
PSA (Ų)
0.58
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13BrN2O4
MW 401.22
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.67

Activity Summary

IC50 2 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2026
 IC50 4.52 4.52 30000.0 1
Chymotrypsin-C
CHEMBL2386
 IC50 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 30000.0 nM 4.52 Inhibitory activity against beta-lactamase 11931626
Chymotrypsin-C IC50 = 80000.0 nM 4.1 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