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Compound Detail

CHEMBL71875

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CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C(c2ccccc2)C(Br)C(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71875
Phase Preclinical
Structure Type MOL
InChI Key ULXYLNLYZUYLJG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

492.4
MW (Da)
5.64
ALogP
4
HBA
1
HBD
68.0
PSA (Ų)
0.34
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 C26H26BrN3O2
MW 492.42
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.99

Activity Summary

IC50 1 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Angiotensin II receptor (AT-1) type-1
CHEMBL2094250
 IC50 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Angiotensin II receptor (AT-1) type-1 IC50 = 170.0 nM 6.77 Inhibitory concentration was evaluated by measuring displacement of [3H]AII from... 8667363

Literature References

PubMed DOI Target Context # Activities
8667363 10.1021/jm9508853 Angiotensin II receptor (AT-1) type-1 1
8667363 10.1021/jm9508853 Angiotensin II receptor 1

Data from ChEMBL 36 via Core Engine