Compound Detail
CHEMBL227778
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CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL227778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLZHGXRFLCIBPM-CLJLJLNGSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
5.64
ALogP
5
HBA
3
HBD
96.5
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.11
Ki 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 7.75 | 7.75 | 17.9 | 1 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 7.11 | 7.11 | 78.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 17.9 | nM | 7.75 | Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cell... | 17408249 |
| B1 bradykinin receptor | IC50 | = | 78.4 | nM | 7.11 | Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells asse... | 17408249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17408249 | 10.1021/jm070055c | B1 bradykinin receptor | 2 |
Data from ChEMBL 36 via Core Engine