Compound Detail
CHEMBL87074
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CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
Basic Information
| ChEMBL ID | CHEMBL87074 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEYPAOCOYLNSFR-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
496.5
MW (Da)
4.18
ALogP
9
HBA
1
HBD
137.4
PSA (Ų)
0.24
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.07
Ki 1 meas. best 9.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 9.07 | 9.07 | 0.8 | 2 |
| Type-1 angiotensin II receptor CHEMBL3948 | Ki | 9.07 | 9.07 | 0.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 0.85 | nM | 9.07 | In vitro antagonistic activity for angiotensin II receptor, type 1 by displacing... | 8355255 |
| Type-1 angiotensin II receptor | IC50 | = | 0.85 | nM | 9.07 | Antagonist activity at angiotensin 2 type-1 receptor in Oryctolagus cuniculus (r... | - |
| Type-1 angiotensin II receptor | Ki | = | 0.85 | nM | 9.07 | Binding affinity to Angiotensin II receptor, type 1 | 10821712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8355255 | 10.1021/jm00069a015 | Rattus norvegicus | 4 |
| - | 10.1007/s00044-009-9197-5 | Type-1 angiotensin II receptor | 2 |
| 10821712 | 10.1021/jm990504b | Type-1 angiotensin II receptor | 1 |
| 8355255 | 10.1021/jm00069a015 | Type-1 angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine