Compound Detail
CHEMBL296731
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CCOC(=O)/C=C1\CC(C)(C(C)C)CC(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL296731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OFSHFAWNMHDFOA-KGENOOAVSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
4.77
ALogP
6
HBA
1
HBD
101.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 7.8
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor CHEMBL2094256 | Kd | 7.8 | 7.8 | 15.8 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | Kd | 7.8 | 7.8 | 15.8 | 1 |
| Type-1 angiotensin II receptor CHEMBL3374 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor | Kd | = | 15.85 | nM | 7.8 | Inhibition of angiotensin II induced contraction in thoracic aortic rings from N... | - |
| Type-1 angiotensin II receptor | Kd | = | 15.85 | nM | 7.8 | In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings | - |
| Type-1 angiotensin II receptor | IC50 | = | 120.0 | nM | 6.92 | Ability to displace [125I]- labelled [Sar1,Ileu8] from angiotensin II receptor o... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81127-6 | Rattus norvegicus | 6 |
| - | 10.1016/S0960-894X(00)80474-6 | Type-1 angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(00)80474-6 | Angiotensin II receptor | 1 |
| - | 10.1016/S0960-894X(01)81127-6 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine