Compound Detail
CHEMBL335722
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CCCN(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)C(C(=O)NS(=O)(=O)c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL335722 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUTJAOBQRVRNMR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
595.8
MW (Da)
6.12
ALogP
7
HBA
1
HBD
97.2
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.1 | 9.1 | 0.8 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 0.8 | nM | 9.1 | In vitro antagonist activity against angiotensin II receptor type 1 in rabbit ao... | 8277506 |
| Type-2 angiotensin II receptor | IC50 | = | 420.0 | nM | 6.38 | In vitro antagonist activity against angiotensin II type 2 (AT2) receptor in rat... | 8277506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8277506 | 10.1021/jm00078a014 | Type-1 angiotensin II receptor | 1 |
| 8277506 | 10.1021/jm00078a014 | Type-2 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine