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Compound Detail

CHEMBL87779

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CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2c(C(=O)O)cnc3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87779
Phase Preclinical
Structure Type MOL
InChI Key MJMZEZRBYBJKQY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
5.96
ALogP
5
HBA
1
HBD
80.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H26N4O2
MW 450.54
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type-1 angiotensin II receptor B
CHEMBL263
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type-1 angiotensin II receptor B IC50 = 11.0 nM 7.96 Binding affinity for rat angiotensin II receptor, type 1 15115399

Literature References

PubMed DOI Target Context # Activities
15115399 10.1021/jm031100t Type-1 angiotensin II receptor B 1

Data from ChEMBL 36 via Core Engine