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Compound Detail

CHEMBL4282631

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COc1cccc(C(=O)N/N=C2/C(=O)N(CC=C(C)C)c3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4282631
Phase Preclinical
Structure Type MOL
InChI Key DBQHUNIFHPCZAV-ZBJSNUHESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.14
ALogP
4
HBA
1
HBD
71.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O3
MW 363.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 5.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL5325
 IC50 5.09 5.09 8210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 8210.0 nM 5.09 Inhibition of Helicobacter pylori urease after 50 mins by indophenol method 30170940

Literature References

PubMed DOI Target Context # Activities
30170940 10.1016/j.bmcl.2018.08.025 Urease 1
30170940 10.1016/j.bmcl.2018.08.025 Helicobacter pylori 1

Data from ChEMBL 36 via Core Engine