Compound Detail
CHEMBL220478
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Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@H](CCCN)[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
Basic Information
| ChEMBL ID | CHEMBL220478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QITHTRJZTFUQEO-MHZLTWQESA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
762.8
MW (Da)
5.20
ALogP
7
HBA
2
HBD
134.9
PSA (Ų)
0.23
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.9
Ki 1 meas. best 9.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 9.9 | 9.9 | 0.1 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Kd | 8.9 | 8.9 | 1.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 0.1259 | nM | 9.9 | Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cell... | 17266207 |
| B2 bradykinin receptor | Kd | = | 1.259 | nM | 8.9 | Antagonist potency at human bradykinin B2 receptor assessed as effect on inosito... | 17266207 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17266207 | 10.1021/jm061143k | B2 bradykinin receptor | 4 |
| 17266207 | 10.1021/jm061143k | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine