Compound Detail
CHEMBL210788
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Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)C[C@@H](N)CCCCN(C)C)CC4)c3Cl)c2n1
Basic Information
| ChEMBL ID | CHEMBL210788 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPVASVOBUOCTKT-VWLOTQADSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
735.8
MW (Da)
4.91
ALogP
8
HBA
2
HBD
138.2
PSA (Ų)
0.22
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 8.6
Ki 1 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL3157 | Ki | 9.3 | 9.3 | 0.5 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Kd | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Ki | = | 0.5012 | nM | 9.3 | Displacement of [3H]BK from human B2 receptor transfected in CHO cells | 16759102 |
| B2 bradykinin receptor | Kd | = | 2.512 | nM | 8.6 | Activity at human B2 receptor transfected in CHO cells assessed as ability to an... | 16759102 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16759102 | 10.1021/jm060137l | B2 bradykinin receptor | 2 |
| 16759102 | 10.1021/jm060137l | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine