Compound Detail
CHEMBL139452
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CCCCc1nn(-c2cc(NC(=O)NCCC)ccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL139452 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOTYMCYSWSMARZ-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
735.7
MW (Da)
7.05
ALogP
8
HBA
3
HBD
144.2
PSA (Ų)
0.12
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.85 | 9.85 | 0.1 | 2 |
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 0.14 | nM | 9.85 | Tested for in vitro binding affinity against angiotensin I (AT1) receptor to com... | 7799397 |
| Type-1 angiotensin II receptor | IC50 | = | 0.14 | nM | 9.85 | Antagonist activity at AT1 receptor in rabbit aorta membranes | - |
| Type-2 angiotensin II receptor | IC50 | = | 4.8 | nM | 8.32 | In vitro binding affinity against angiotensin II (AT2) receptor to competitively... | 7799397 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7799397 | 10.1021/jm00052a006 | Type-1 angiotensin II receptor | 1 |
| 7799397 | 10.1021/jm00052a006 | Type-2 angiotensin II receptor | 1 |
| 7799397 | 10.1021/jm00052a006 | Angiotensin II receptor | 1 |
| - | 10.1007/s00044-013-0831-x | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine