Compound Detail
CHEMBL220596
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Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)C[C@@H](N)CCCN(C)C)CC5)CCCC4)c3Cl)c2n1
Basic Information
| ChEMBL ID | CHEMBL220596 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWTMLUZFONSYFK-SANMLTNESA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
747.8
MW (Da)
5.06
ALogP
8
HBA
2
HBD
138.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 10.4
Ki 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B2 bradykinin receptor CHEMBL4111 | Kd | 10.4 | 10.4 | 0.0 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| B2 bradykinin receptor CHEMBL3157 | Kd | 8.8 | 8.8 | 1.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B2 bradykinin receptor | Kd | = | 0.03981 | nM | 10.4 | Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal sm... | 17266207 |
| B2 bradykinin receptor | Ki | = | 0.631 | nM | 9.2 | Displacement of [3H]BK from human bradykinin B2 receptor transfected in CHO cell... | 17266207 |
| B2 bradykinin receptor | Kd | = | 1.585 | nM | 8.8 | 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 | 5 |
| 17266207 | 10.1021/jm061143k | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine