Compound Detail
CHEMBL125542
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CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL125542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XEKDNMWGRDRXRS-UQQQWYQISA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
4.81
ALogP
7
HBA
2
HBD
121.7
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Angiotensin II receptor CHEMBL2094256 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Type-2 angiotensin II receptor CHEMBL4607 | IC50 | 6.1 | 6.1 | 789.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 1.4 | nM | 8.85 | Binding affinity expressed as IC50 to the Angiotensin II receptor, type 1, from ... | 7562906 |
| Type-1 angiotensin II receptor | IC50 | = | 1.4 | nM | 8.85 | Antagonist activity at angiotensin 2 type-1 receptor (unknown origin) | - |
| Angiotensin II receptor | IC50 | = | 40.0 | nM | 7.4 | Inhibition of angiotensin II induced contraction in rabbit aortic ring, activity... | 7562906 |
| Type-2 angiotensin II receptor | IC50 | = | 789.0 | nM | 6.1 | The compound was tested for binding affinity against Angiotensin II receptor, ty... | 7562906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562906 | 10.1021/jm00019a005 | Angiotensin II receptor (AT-1) type-1 | 2 |
| - | 10.1007/s00044-009-9205-9 | Type-1 angiotensin II receptor | 2 |
| 7562906 | 10.1021/jm00019a005 | Angiotensin II receptor | 1 |
| 7562906 | 10.1021/jm00019a005 | Type-2 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine