Compound Detail
CHEMBL415073
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CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nc3ccc(NC(=O)N(C)C(C)C)cc3c2=O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL415073 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZRHNUCZSNUXFT-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
679.8
MW (Da)
6.68
ALogP
8
HBA
2
HBD
139.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.72 | 9.72 | 0.2 | 1 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 9.6 | 9.6 | 0.2 | 1 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 9.36 | 9.235 | 0.4 | 2 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Type-2 angiotensin II receptor CHEMBL4607 | IC50 | 8.11 | 8.11 | 7.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 0.19 | nM | 9.72 | In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rabb... | - |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 0.25 | nM | 9.6 | In vivo inhibitory concentration against Angiotensin II receptor, type 1 of rat ... | - |
| Type-2 angiotensin II receptor | IC50 | = | 0.44 | nM | 9.36 | In vivo inhibitory concentration against Angiotensin II, type 2 of rat midbrain ... | - |
| Type-2 angiotensin II receptor | IC50 | = | 0.77 | nM | 9.11 | In vivo inhibitory concentration against AT2 receptor of rat adrenal membrane | - |
| Type-1 angiotensin II receptor | IC50 | = | 0.89 | nM | 9.05 | In vivo inhibitory concentration against Angiotensin II receptor, type 1 of huma... | - |
| Type-2 angiotensin II receptor | IC50 | = | 7.7 | nM | 8.11 | In vivo inhibitory concentration against AT2 receptor of human adrenal membrane | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(94)85036-4 | Type-2 angiotensin II receptor | 3 |
| - | 10.1016/0960-894X(94)85036-4 | Type-1 angiotensin II receptor | 2 |
| - | 10.1016/0960-894X(94)85036-4 | Angiotensin II receptor | 2 |
| - | 10.1016/0960-894X(94)85036-4 | Unchecked | 1 |
| - | 10.1016/0960-894X(94)85036-4 | Angiotensin II receptor (AT-1) type-1 | 1 |
Data from ChEMBL 36 via Core Engine