Compound Detail
CHEMBL123208
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CCOC(=O)/C=C1\C2C3C=CC(CC3)C2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL123208 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QBHFRMUIKMAWPD-HZHRSRAPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
481.6
MW (Da)
4.15
ALogP
6
HBA
1
HBD
101.1
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 3 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | Kd | 8.2 | 8.2 | 6.3 | 1 |
| Type-1 angiotensin II receptor CHEMBL3948 | Kd | 8.2 | 8.1 | 6.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | Kd | = | 6.31 | nM | 8.2 | Tested for inhibitory activity against angiotensin II induced contraction in rab... | - |
| Type-1 angiotensin II receptor | Kd | = | 6.31 | nM | 8.2 | In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings | - |
| Type-1 angiotensin II receptor | Kd | = | 10.0 | nM | 8.0 | In vitro binding affinity against Angiotensin II receptor in rabbit aorta rings | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)81127-6 | Rattus norvegicus | 9 |
| - | 10.1016/S0960-894X(01)81127-6 | Type-1 angiotensin II receptor | 2 |
| - | 10.1016/S0960-894X(01)80914-8 | Oryctolagus cuniculus | 1 |
Data from ChEMBL 36 via Core Engine