Compound Detail
CHEMBL115021
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Basic Information
| ChEMBL ID | CHEMBL115021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFYWYKMCRWMPPQ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
3
PK Parameters
14
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
3.99
ALogP
6
HBA
2
HBD
109.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Type-1 angiotensin II receptor CHEMBL3374 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 15.0 | % | Canis lupus familiaris |
| F | 8.0 | % | Rattus norvegicus |
| F | 13.0 | % | 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 | = | 6.0 | nM | 8.22 | Binding affinity for Angiotensin II receptor, type 1 | - |
| Type-1 angiotensin II receptor | IC50 | = | 6.0 | nM | 8.22 | In vitro inhibitory activity against Angiotensin II receptor, type 1 to displace... | - |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 6.0 | nM | 8.22 | Inhibitory activity against Angiotensin II receptor type 1 in rat adrenal membra... | 8576904 |
| Unchecked | IC50 | = | 6.0 | nM | 8.22 | Displacement of radiolabeled angiotensin2 from angiotensin AT1 receptor in rat a... | 21071232 |
| Type-1 angiotensin II receptor | IC50 | = | 12.0 | nM | 7.92 | In vitro for inhibition of [125I]-angiotensin II (0.1 nM) binding to angiotensin... | 8568823 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21071232 | 10.1016/j.bmc.2010.10.043 | Rattus norvegicus | 3 |
| - | 10.1016/S0960-894X(01)81123-9 | Rattus norvegicus | 2 |
| - | 10.1016/S0960-894X(00)80077-3 | Rattus norvegicus | 2 |
| 8576904 | 10.1021/jm9504722 | Rattus norvegicus | 2 |
| 8576904 | 10.1021/jm9504722 | ADMET | 2 |
| - | 10.1016/S0960-894X(01)81123-9 | Canis familiaris | 1 |
| - | 10.1016/S0960-894X(00)80077-3 | Type-1 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(00)80077-3 | 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 |
| 8568823 | 10.1021/jm950450f | Type-1 angiotensin II receptor | 1 |
| 8568823 | 10.1021/jm950450f | Angiotensin II receptor | 1 |
| 8576904 | 10.1021/jm9504722 | Angiotensin II receptor (AT-1) type-1 | 1 |
| 21071232 | 10.1016/j.bmc.2010.10.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine