Compound Detail
CHEMBL63998
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CCCNC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(SC)c2C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL63998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJUHMEDWYHTVAZ-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
530.7
MW (Da)
4.37
ALogP
7
HBA
3
HBD
130.4
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 9.7 | 9.61 | 0.2 | 2 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 9.52 | 9.52 | 0.3 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 6.11 | 6.11 | 775.0 | 1 |
| Type-2 angiotensin II receptor CHEMBL4607 | IC50 | 6.11 | 6.11 | 775.0 | 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 | = | 0.2 | nM | 9.7 | Specific binding inhibition of [125I]AII to Angiotensin II receptor, type 1 in r... | 7608902 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 0.3 | nM | 9.52 | Displacement of [125I]- Ang II from angiotensin II AT1 receptor in rat adrenal c... | - |
| Type-1 angiotensin II receptor | IC50 | = | 0.3 | nM | 9.52 | Inhibition of Angiotensin II receptor, type 1 | 8576904 |
| Type-2 angiotensin II receptor | IC50 | = | 775.0 | nM | 6.11 | Displacement of [125I]- Ang II from angiotensin II AT2 receptor in rat adrenal c... | - |
| Type-2 angiotensin II receptor | IC50 | = | 775.0 | nM | 6.11 | Inhibition of Angiotensin II receptor, type 2 | 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 |
| 7608902 | 10.1021/jm00013a013 | Angiotensin II receptor (AT-1) type-1 | 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