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Compound Detail

CHEMBL323244

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O=C(O)c1ccccc1-c1ccc(CN2C(=O)C3(CCCC3)N=C2C2CCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323244
Phase Preclinical
Structure Type MOL
InChI Key VAJMYAASYVMFBN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
5.30
ALogP
3
HBA
1
HBD
70.0
PSA (Ų)
0.72
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N2O3
MW 416.52
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.23

Activity Summary

IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oryctolagus cuniculus
CHEMBL374
 IC50 6.47 6.47 340.0 1
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oryctolagus cuniculus IC50 = 340.0 nM 6.47 Antagonistic activity through inhibition of A II induced contractions on rabbit ... 8230127
Type-1 angiotensin II receptor B IC50 = 410.0 nM 6.39 Binding affinity for Angiotensin II receptor, type 1 measured by ability to disp... 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