Compound Detail
CHEMBL333322
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CCCCc1ncc(/C=C2/C(=O)NC(=O)N2CCCC)n1Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1
Basic Information
| ChEMBL ID | CHEMBL333322 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YBEVDQXWKKPKBI-UYRXBGFRSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
4.23
ALogP
6
HBA
2
HBD
113.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Angiotensin II receptor CHEMBL2094256 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 | IC50 | = | 3.3 | nM | 8.48 | Binding affinity expressed as IC50 to the Angiotensin II receptor, type 1, from ... | 7562906 |
| Angiotensin II receptor | IC50 | = | 120.0 | nM | 6.92 | Inhibition of angiotensin II induced contraction in rabbit aortic ring, activity... | 7562906 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562906 | 10.1021/jm00019a005 | Angiotensin II receptor (AT-1) type-1 | 2 |
| 7562906 | 10.1021/jm00019a005 | Angiotensin II receptor | 1 |
Data from ChEMBL 36 via Core Engine