Compound Detail
CHEMBL123348
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CCOC(=O)/C=C1\N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)CC1(C)CC
Basic Information
| ChEMBL ID | CHEMBL123348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GOVCKLDFCNZSSA-STZFKDTASA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
445.5
MW (Da)
4.13
ALogP
6
HBA
1
HBD
101.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.22
Kd 1 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oryctolagus cuniculus CHEMBL374 | Kd | 7.6 | 7.6 | 25.1 | 1 |
| Type-1 angiotensin II receptor CHEMBL3374 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oryctolagus cuniculus | Kd | = | 25.12 | nM | 7.6 | Tested for inhibitory activity against angiotensin II induced contraction in rab... | - |
| Type-1 angiotensin II receptor | IC50 | = | 60.0 | nM | 7.22 | Concentration that gives 50% inhibition for binding of 125-I-[Sar1, IIe8] angiot... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80914-8 | Oryctolagus cuniculus | 1 |
| - | 10.1016/S0960-894X(01)80914-8 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine