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Compound Detail

CHEMBL34712

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Oc1ccc(/N=N/c2ccc(Br)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL34712
Phase Preclinical
Structure Type MOL
InChI Key YEBZABRSUREBDG-CCEZHUSRSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

277.1
MW (Da)
4.57
ALogP
3
HBA
1
HBD
45.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H9BrN2O
MW 277.12
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.33

Activity Summary

IC50 11 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-lactamase
CHEMBL2026
 IC50 5.64 5.292 2300.0 5
Unchecked
CHEMBL612545
 IC50 5.3 5.3 5000.0 1
Chymotrypsin-C
CHEMBL2386
 IC50 4.6 4.6 25000.0 1
Chymotrypsinogen B
CHEMBL4796
 IC50 4.6 4.6 25000.0 1
Malate dehydrogenase
CHEMBL4255
 IC50 4.52 4.52 30000.0 1
Dihydrofolate reductase
CHEMBL2575
 IC50 4.46 4.46 35000.0 1
Beta-galactosidase
CHEMBL2522
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-lactamase IC50 = 2300.0 nM 5.64 Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentra... 11931626
Beta-lactamase IC50 = 5000.0 nM 5.3 Inhibitory activity against Amp C beta-Lactamase 13678405
Unchecked IC50 = 5000.0 nM 5.3 Inhibition of beta-lactamase from Escherichia coli 12672248
Beta-lactamase IC50 = 5000.0 nM 5.3 Inhibitory activity against beta-lactamase 11931626
Beta-lactamase IC50 = 5000.0 nM 5.3 Inhibitory activity against beta-lactamase in the presence of 50 mM KPi concentr... 11931626
Beta-lactamase IC50 = 12000.0 nM 4.92 Inhibitory activity against beta-lactamase in the presence of 500 mMKPi concentr... 11931626
Chymotrypsinogen B IC50 = 25000.0 nM 4.6 Inhibitory activity against Chymotrypsinogen from Thermus flavus 12672248
Chymotrypsin-C IC50 = 25000.0 nM 4.6 Inhibitory activity against chymotrypsinogen 11931626
Malate dehydrogenase IC50 = 30000.0 nM 4.52 Inhibitory activity against malate dehydrogenase (MDH) from Thermus flavus 12672248
Dihydrofolate reductase IC50 = 35000.0 nM 4.46 Inhibitory activity against cloned Dihydrofolate reductase (cDHFR) 11931626
Beta-galactosidase IC50 = 90000.0 nM 4.05 Inhibition of Beta-galactosidase 11931626

Literature References

PubMed DOI Target Context # Activities
11931626 10.1021/jm010533y Beta-lactamase 8
13678405 10.1021/jm030266r Beta-lactamase 3
11931626 10.1021/jm010533y Beta-galactosidase 2
18223646 10.1038/nchembio.65 Eukaryotic peptide chain release factor GTP-binding subunit 2
23122822 10.1016/j.bmcl.2012.10.014 ADMET 2
12672248 10.1021/jm020427b Unchecked 1
12672248 10.1021/jm020427b Chymotrypsinogen B 1
12672248 10.1021/jm020427b Malate dehydrogenase 1
11931626 10.1021/jm010533y Chymotrypsin-C 1
11931626 10.1021/jm010533y Dihydrofolate reductase 1
11931626 10.1021/jm010533y Chymotrypsinogen A 1
11931626 10.1021/jm010533y Unchecked 1
18223646 10.1038/nchembio.65 Unchecked 1
18223646 10.1038/nchembio.65 Saccharomyces cerevisiae 1

Data from ChEMBL 36 via Core Engine