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Compound Detail

CHEMBL111382

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O=C(O)[C@@H]1Cc2c(ncn2CCC2CCCCC2)CN1C(=O)C(c1ccccc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL111382
Phase Preclinical
Structure Type MOL
InChI Key DZCVRJVSSZZIMQ-SANMLTNESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

471.6
MW (Da)
5.02
ALogP
4
HBA
1
HBD
75.4
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N3O3
MW 471.60
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.49

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