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Compound Detail

CHEMBL4281503

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CC(C)=CCN1C(=O)/C(=N/NC(=O)c2ccc(Br)cc2)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4281503
Phase Preclinical
Structure Type MOL
InChI Key RAFZPWKKPCHMMM-RELWKKBWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

412.3
MW (Da)
3.90
ALogP
3
HBA
1
HBD
61.8
PSA (Ų)
0.61
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 C20H18BrN3O2
MW 412.29
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.96

Activity Summary

IC50 1 meas. best 4.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Urease
CHEMBL5325
 IC50 4.08 4.08 83900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Urease IC50 = 83900.0 nM 4.08 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