Compound Detail
CHEMBL443269
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CCCc1nc(C(F)(F)C(F)(F)F)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL443269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQGDXPDTZWGCQI-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names
Molecular Properties
506.4
MW (Da)
5.08
ALogP
6
HBA
2
HBD
109.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.96
Kd 1 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Angiotensin II receptor CHEMBL2094256 | Kd | 8.8 | 8.8 | 1.6 | 1 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.52 | 8.5 | 3.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 8.51 | 8.51 | 3.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 12.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 1.1 | nM | 8.96 | Evaluation of Angiotensin II antagonistic activity by displacement of [125I]-Sar... | 8246227 |
| Angiotensin II receptor | Kd | = | 1.585 | nM | 8.8 | Potency to antagonize the ability of angiotensin II to contract rabbit aorta | 8410980 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 3.0 | nM | 8.52 | Displacement of [125I]- Ang II from angiotensin II AT1 receptor in rat adrenal c... | - |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 3.1 | nM | 8.51 | Inhibitory activity against Angiotensin II receptor type 1 in rat adrenal membra... | 8576904 |
| Unchecked | IC50 | = | 3.1 | nM | 8.51 | Displacement of radiolabeled angiotensin2 from angiotensin AT1 receptor in rat a... | 21071232 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 3.4 | nM | 8.47 | Tested for inhibitory concentration against AT1 receptor binding affinity in rat... | 8360871 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81123-9 | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(00)80688-5 | Rattus norvegicus | 2 |
| 8576904 | 10.1021/jm9504722 | Rattus norvegicus | 2 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Rattus norvegicus | 2 |
| 8246227 | 10.1021/jm00075a014 | Type-1 angiotensin II receptor | 1 |
| - | 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)81123-9 | Canis familiaris | 1 |
| 8360871 | 10.1021/jm00068a002 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 8576904 | 10.1021/jm9504722 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 8410980 | 10.1021/jm00070a012 | Angiotensin II receptor | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine