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Compound Detail

CHEMBL115492

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CCCCC1=NC(CCC)(CCC)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL115492
Phase Preclinical
Structure Type MOL
InChI Key UVJGLBZADFJNOL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
6.32
ALogP
3
HBA
1
HBD
70.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N2O3
MW 434.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.25

Activity Summary

IC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 6.82 6.82 150.0 1
Oryctolagus cuniculus
CHEMBL374
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor B IC50 = 150.0 nM 6.82 Binding affinity for Angiotensin II receptor, type 1 measured by ability to disp... 8230127
Oryctolagus cuniculus IC50 = 480.0 nM 6.32 Antagonistic activity through inhibition of A II induced contractions on rabbit ... 8230127

Literature References

PubMed DOI Target Context # Activities
8230127 10.1021/jm00074a018 Type-1 angiotensin II receptor B 1
8230127 10.1021/jm00074a018 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine