Compound Detail
CHEMBL227600
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O=C(C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1)N[C@@H]1CCOc2cc(CN3CCCC3)ccc21
Basic Information
| ChEMBL ID | CHEMBL227600 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWSNBZPLWHLFHV-KAYWLYCHSA-N |
3
Targets
4
Activities
2
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
5.49
ALogP
5
HBA
2
HBD
87.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.71
Ki 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 7.71 | 7.71 | 19.7 | 1 |
| B1 bradykinin receptor CHEMBL4613 | Ki | 6.82 | 6.82 | 151.0 | 1 |
| B1 bradykinin receptor CHEMBL4087 | IC50 | 6.35 | 6.35 | 450.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 51.3 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 41.0 | % | Rattus norvegicus |
| T1/2 | 3.8 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 5.5 | nM | 8.26 | Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cell... | 17408249 |
| B1 bradykinin receptor | IC50 | = | 19.7 | nM | 7.71 | Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells asse... | 17408249 |
| B1 bradykinin receptor | Ki | = | 151.0 | nM | 6.82 | Antagonist activity at rat bradykinin B1 receptor | 17408249 |
| B1 bradykinin receptor | IC50 | = | 450.5 | nM | 6.35 | Antagonist activity at rabbit bradykinin B1 receptor | 17408249 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17408249 | 10.1021/jm070055c | B1 bradykinin receptor | 4 |
| 17408249 | 10.1021/jm070055c | Rattus norvegicus | 4 |
| 17408249 | 10.1021/jm070055c | Liver microsomes | 2 |
Data from ChEMBL 36 via Core Engine