Compound Detail
CHEMBL85704
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CCCCc1nn(-c2ccccc2C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL85704 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFYOOXJZGZRPSX-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
495.5
MW (Da)
3.97
ALogP
8
HBA
2
HBD
131.6
PSA (Ų)
0.32
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 7.3 | 7.06 | 50.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 50.0 | nM | 7.3 | In vitro antagonistic activity for AT1 receptor by displacing 125I[Sar, ILe8]AII... | 8355255 |
| Type-1 angiotensin II receptor | IC50 | = | 115.0 | nM | 6.94 | In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing... | 8355255 |
| Type-1 angiotensin II receptor | IC50 | = | 115.0 | nM | 6.94 | Antagonist activity at angiotensin 2 type-1 receptor in Oryctolagus cuniculus (r... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8355255 | 10.1021/jm00069a015 | Type-1 angiotensin II receptor | 2 |
| - | 10.1007/s00044-009-9197-5 | Type-1 angiotensin II receptor | 2 |
Data from ChEMBL 36 via Core Engine