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Compound Detail

CHEMBL3600575

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O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2c(O)cc(O)cc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3600575
Phase Preclinical
Structure Type MOL
InChI Key CIJOLCFVXLVPFX-IGIDEGMOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.9
MW (Da)
3.71
ALogP
6
HBA
5
HBD
131.2
PSA (Ų)
0.24
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 C23H16ClN3O5
MW 449.85
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.76

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL4161
 IC50 4.89 4.89 13000.0 1
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 13000.0 nM 4.89 Inhibition of jack bean urease using urea as substrate assessed as ammonia produ... 26077497
Unchecked IC50 = 13000.0 nM 4.89 Inhibition of urease (unknown origin) 35305460

Literature References

PubMed DOI Target Context # Activities
26077497 10.1016/j.bmcl.2015.05.069 Urease 1
35305460 10.1016/j.ejmech.2022.114273 Unchecked 1

Data from ChEMBL 36 via Core Engine