Compound Detail
CHEMBL221683
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Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)CCC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1
Basic Information
| ChEMBL ID | CHEMBL221683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FITBAVZSOSBRLL-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
719.8
MW (Da)
5.49
ALogP
6
HBA
1
HBD
108.9
PSA (Ų)
0.26
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.7
Ki 1 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Kd | 8.7 | 8.7 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 0.3981 | nM | 9.4 | Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cell... | 17266207 |
| B2 bradykinin receptor | Kd | = | 1.995 | nM | 8.7 | 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