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Compound Detail

CHEMBL115393

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C=C(C)c1nc(CCC)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c1C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115393
Phase Preclinical
Structure Type MOL
InChI Key PMGWGXIHVAVICW-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
4.98
ALogP
4
HBA
2
HBD
92.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O4
MW 404.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor
CHEMBL3374
 IC50 6.57 6.57 270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor IC50 = 270.0 nM 6.57 In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin... 8568823

Literature References

PubMed DOI Target Context # Activities
8568823 10.1021/jm950450f Type-1 angiotensin II receptor 1
8568823 10.1021/jm950450f Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine