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Compound Detail

CHEMBL320336

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COc1ccc(Cn2cnc3c2CC(CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)cc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL320336
Phase Preclinical
Structure Type MOL
InChI Key VGJGIWFFVOTPNK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

481.6
MW (Da)
4.33
ALogP
5
HBA
1
HBD
67.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N3O3
MW 481.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094112
 IC50 6.89 6.66 130.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 130.0 nM 6.89 Binding affinity for rat brain Angiotensin II receptor 1956044
Angiotensin II receptor IC50 = 370.0 nM 6.43 Binding affinity against Angiotensin II receptor, from rat adrenal gland 1956044

Literature References

PubMed DOI Target Context # Activities
1956044 10.1021/jm00115a014 Angiotensin II receptor 2

Data from ChEMBL 36 via Core Engine