Compound Detail
CHEMBL293501
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CCCCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL293501 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FZBCCWWEILQSAK-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
646.1
MW (Da)
5.77
ALogP
9
HBA
1
HBD
146.2
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.51
Ki 1 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Type-2 angiotensin II receptor CHEMBL257 | IC50 | 7.51 | 7.135 | 31.0 | 2 |
| Type-1 angiotensin II receptor CHEMBL3948 | IC50 | 7.51 | 7.51 | 31.0 | 2 |
| Type-2 angiotensin II receptor CHEMBL257 | Ki | 6.76 | 6.76 | 173.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Type-1 angiotensin II receptor | IC50 | = | 31.0 | nM | 7.51 | Tested for in vitro binding affinity against angiotensin I (AT1) receptor to com... | 7799397 |
| Type-2 angiotensin II receptor | IC50 | = | 31.0 | nM | 7.51 | Inhibitory activity against Angiotensin II receptor, type 2 binding | 10821712 |
| Type-1 angiotensin II receptor | IC50 | = | 31.0 | nM | 7.51 | Antagonist activity at AT1 receptor in rabbit aorta membranes | - |
| Type-2 angiotensin II receptor | IC50 | = | 173.0 | nM | 6.76 | In vitro binding affinity against angiotensin II (AT2) receptor to competitively... | 7799397 |
| Type-2 angiotensin II receptor | Ki | = | 173.0 | nM | 6.76 | Binding affinity to Angiotensin II receptor, type 2 | 10821712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10821712 | 10.1021/jm990504b | Type-2 angiotensin II receptor | 2 |
| 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