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Compound Detail

CHEMBL3600577

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O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2ccc(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600577
Phase Preclinical
Structure Type MOL
InChI Key PPXORUJNSMEUTK-NUQVLIHRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

433.9
MW (Da)
4.01
ALogP
5
HBA
4
HBD
111.0
PSA (Ų)
0.28
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16ClN3O4
MW 433.85
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.87

Activity Summary

IC50 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 4.37 4.37 42900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 42900.0 nM 4.37 Inhibition of jack bean urease using urea as substrate assessed as ammonia produ... 26077497

Literature References

PubMed DOI Target Context # Activities
26077497 10.1016/j.bmcl.2015.05.069 Urease 1

Data from ChEMBL 36 via Core Engine