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Compound Detail

CHEMBL338478

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CCCCc1ncc(/C=C(\Cc2ccc3c(c2)OCO3)C(=O)O)n1Cc1ccccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338478
Phase Preclinical
Structure Type MOL
InChI Key TYIGSAOZRFQDSQ-CPNJWEJPSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

452.9
MW (Da)
5.37
ALogP
5
HBA
1
HBD
73.6
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN2O4
MW 452.94
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094112
 IC50 6.33 6.33 470.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 470.0 nM 6.33 Inhibition of [125I]angiotensin II specific binding to rat mesenteric arteries 1433195

Literature References

PubMed DOI Target Context # Activities
1433195 10.1021/jm00099a013 Angiotensin II receptor 2
1433195 10.1021/jm00099a013 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine