Compound Detail
CHEMBL49930
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CCCCOC(=O)c1cccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
Basic Information
| ChEMBL ID | CHEMBL49930 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WCNAWENKGGEKNT-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
508.6
MW (Da)
6.23
ALogP
7
HBA
1
HBD
98.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3374 | IC50 | 5.92 | 5.905 | 1200.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | - | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | In vitro for inhibition of specific binding of [125I]-angiotensin II (0.02 nM) t... | 8510105 |
| Type-1 angiotensin II receptor | IC50 | = | 1200.0 | nM | 5.92 | Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos ta... | - |
| Type-1 angiotensin II receptor | IC50 | = | 1300.17 | nM | 5.89 | Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos ta... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8360879 | 10.1021/jm00068a011 | Angiotensin II receptor | 5 |
| 8360879 | 10.1021/jm00068a011 | Rattus norvegicus | 4 |
| - | 10.1007/s00044-009-9182-z | Type-1 angiotensin II receptor | 2 |
| 8510105 | 10.1021/jm00064a011 | Unchecked | 1 |
| 8510105 | 10.1021/jm00064a011 | Angiotensin II receptor | 1 |
| 8510105 | 10.1021/jm00064a011 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine