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Compound Detail

CHEMBL420168

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O=S(=O)(O)c1cc(O)c(/N=N/c2ccc3ccccc3c2O)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420168
Phase Preclinical
Structure Type MOL
InChI Key BRDGZOLJYALNOY-QURGRASLSA-N
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
5.07
ALogP
6
HBA
3
HBD
119.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O5S
MW 394.41
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.22

Activity Summary

IC50 4 meas. best 5.0
EC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thrombopoietin receptor
CHEMBL1864
 EC50 7.16 7.16 70.0 1
Beta-lactamase
CHEMBL2026
 IC50 5.0 5.0 10000.0 2
Chymotrypsin-C
CHEMBL2386
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thrombopoietin receptor EC50 = 70.0 nM 7.16 Effective concentration for thrombopoietin luciferase activity was determined in... 11606138
Beta-lactamase IC50 = 10000.0 nM 5.0 Inhibitory activity against Amp C beta-Lactamase 13678405
Beta-lactamase IC50 = 10000.0 nM 5.0 Inhibitory activity against beta-lactamase 11931626
Chymotrypsin-C IC50 = 90000.0 nM 4.05 Inhibitory activity against chymotrypsinogen 11931626

Literature References

PubMed DOI Target Context # Activities
13678405 10.1021/jm030266r Beta-lactamase 3
11931626 10.1021/jm010533y Beta-lactamase 3
11606138 10.1021/jm010283l Thrombopoietin receptor 2
11931626 10.1021/jm010533y Chymotrypsin-C 1
11931626 10.1021/jm010533y Beta-galactosidase 1

Data from ChEMBL 36 via Core Engine