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Compound Detail

CHEMBL91018

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CCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1C(O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL91018
Phase Preclinical
Structure Type MOL
InChI Key BLZJUMPWQGMUEQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
3.85
ALogP
7
HBA
3
HBD
128.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N6O3
MW 458.52
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.82

Activity Summary

Kd 1 meas. best 8.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor
CHEMBL2094256
 Kd 8.84 8.84 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor Kd = 1.445 nM 8.84 Potency to antagonize the ability of angiotensin II to contract rabbit aorta 8410980

Literature References

PubMed DOI Target Context # Activities
8410980 10.1021/jm00070a012 Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine