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Compound Detail

CHEMBL109446

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O=C(O)[C@@H]1Cc2c(ncn2CCc2ccccc2)CN1C(=O)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109446
Phase Preclinical
Structure Type MOL
InChI Key STKVKKUTLLYKNG-SANMLTNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
4.30
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.44
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 C29H27N3O3
MW 465.55
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.52

Activity Summary

IC50 1 meas. best 6.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094112
 IC50 6.62 6.62 240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 240.0 nM 6.62 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 1

Data from ChEMBL 36 via Core Engine