Compound Detail
CHEMBL86986
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CCCCc1nn(Cc2ccc3ccccc3c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL86986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ASSQJXCGYVVNGG-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
5.48
ALogP
7
HBA
1
HBD
94.3
PSA (Ų)
0.28
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.57
Kd 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 7.57 | 7.57 | 27.0 | 1 |
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 6.55 | 6.55 | 280.0 | 2 |
| Type-1 angiotensin II receptor B CHEMBL263 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| Angiotensin II receptor CHEMBL2094256 | Kd | 6.5 | 6.5 | 316.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 27.0 | nM | 7.57 | In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing... | 8355255 |
| Type-1 angiotensin II receptor B | IC50 | = | 280.0 | nM | 6.55 | Inhibition of [125I]angiotensin-II binding to the angiotensin II receptor type 1... | 8340920 |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 280.0 | nM | 6.55 | Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in Rattus nor... | - |
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 280.0 | nM | 6.55 | Displacement of [125I]-angiotensin 2 from angiotensin AT1 receptor in Rattus nor... | - |
| Angiotensin II receptor | Kd | = | 316.23 | nM | 6.5 | Antagonism of angiotensin-II mediated contraction of rabbit aortic rings express... | 8340920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1007/s00044-011-9622-4 | Angiotensin II receptor (AT-1) type-1 | 2 |
| 8355255 | 10.1021/jm00069a015 | Type-1 angiotensin II receptor | 1 |
| 8340920 | 10.1021/jm00067a015 | Type-1 angiotensin II receptor B | 1 |
| 8340920 | 10.1021/jm00067a015 | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine