Compound Detail
CHEMBL339404
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CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2ccsc2)n1Cc1ccc(C(=O)OC)cc1
Basic Information
| ChEMBL ID | CHEMBL339404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SQHRJPWUKPVHPS-XYGWBWBKSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
5.73
ALogP
7
HBA
0
HBD
84.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Angiotensin II receptor (AT-1) type-1 CHEMBL2094250 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Type-1 angiotensin II receptor CHEMBL227 | IC50 | 8.32 | 8.32 | 4.8 | 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 | = | 4.8 | nM | 8.32 | Binding affinity expressed as IC50 to the Angiotensin II receptor, type 1, from ... | 7562906 |
| Type-1 angiotensin II receptor | IC50 | = | 4.8 | nM | 8.32 | Antagonist activity at angiotensin 2 type-1 receptor (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7562906 | 10.1021/jm00019a005 | Angiotensin II receptor (AT-1) type-1 | 2 |
| - | 10.1007/s00044-009-9205-9 | Type-1 angiotensin II receptor | 2 |
Data from ChEMBL 36 via Core Engine