Compound Detail
CHEMBL59957
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CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL59957 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RGFKKMLDMSOCFY-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
5.04
ALogP
6
HBA
1
HBD
98.1
PSA (Ų)
0.30
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 8.72 | 8.67 | 1.9 | 2 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 6.3 | 6.3 | 500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 1.9 | nM | 8.72 | Inhibition of Angiotensin II receptor, type 1 | 8576904 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 2.4 | nM | 8.62 | Displacement of [125I]- Ang II from angiotensin II AT1 receptor in rat adrenal c... | - |
| Type-1 angiotensin II receptor | IC50 | = | 2.4 | nM | 8.62 | In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace... | - |
| Type-2 angiotensin II receptor | IC50 | = | 500.0 | nM | 6.3 | Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal c... | - |
| Type-2 angiotensin II receptor | IC50 | = | 500.0 | nM | 6.3 | In vitro inhibitory activity against angiotensin II (AT2) receptor to displace 1... | - |
| Type-2 angiotensin II receptor | IC50 | = | 500.0 | nM | 6.3 | Inhibitory activity at Angiotensin II type 2 receptor. | 8576904 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80554-0 | Angiotensin II receptor (AT-1) type-1 | 1 |
| - | 10.1016/S0960-894X(01)80554-0 | Type-2 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81124-0 | Type-1 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81124-0 | Type-2 angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Type-1 angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Type-2 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine