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Compound Detail

CHEMBL109933

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

Basic Information

ChEMBL ID CHEMBL109933
Phase Preclinical
Structure Type MOL
InChI Key MTWPIHDJFQTKBO-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
3.22
ALogP
5
HBA
1
HBD
70.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N4O3
MW 420.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094112
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor IC50 = 520.0 nM 6.28 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