Compound Detail
CHEMBL292040
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CCc1nc(C)c(C(=O)NC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1
Basic Information
| ChEMBL ID | CHEMBL292040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAKMDDTYIVYIBZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
8
PK Parameters
4
Publications
0
Known Names
Molecular Properties
599.4
MW (Da)
5.60
ALogP
6
HBA
2
HBD
106.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor CHEMBL2094112 | Ki | 8.5 | 8.5 | 3.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 42.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 95.0 | % | Rattus norvegicus |
| F | 95.0 | % | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| T1/2 | 1.2 | hr | Rattus norvegicus |
| Vd | 4.3 | L.kg-1 | Rattus norvegicus |
| Vd | 4.3 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor | Ki | = | 3.162 | nM | 8.5 | Tested for in vitro binding affinity against angiotensin II receptor of rat live... | 7932534 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7932534 | 10.1021/jm00045a016 | Rattus norvegicus | 7 |
| - | 10.1016/S0960-894X(01)81012-X | Rattus norvegicus | 4 |
| 7932534 | 10.1021/jm00045a016 | Angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81012-X | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine