Compound Detail
CHEMBL218152
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O=C(C[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1)N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21
Basic Information
| ChEMBL ID | CHEMBL218152 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDNUEGGLAHLSLQ-KKLWWLSJSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
581.8
MW (Da)
6.43
ALogP
4
HBA
2
HBD
78.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.62
IC50 2 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 9.62 | 9.62 | 0.2 | 2 |
| B1 bradykinin receptor CHEMBL4308 | IC50 | 8.26 | 8.26 | 5.5 | 2 |
| B2 bradykinin receptor CHEMBL3157 | Ki | 4.24 | 4.24 | 57000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 0.24 | nM | 9.62 | Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHO-D cel... | 17243660 |
| B1 bradykinin receptor | Ki | = | 0.24 | nM | 9.62 | Displacement of [3H]DAK from human bradykinin B1 receptor expressed in clone CHO... | 18706809 |
| B1 bradykinin receptor | IC50 | = | 5.5 | nM | 8.26 | Antagonistic activity at human bradykinin B1 receptor expressed in CHO cells ass... | 17243660 |
| B1 bradykinin receptor | IC50 | = | 5.5 | nM | 8.26 | Antagonist activity at human bradykinin B1 receptor expressed in clone CHO-D-/ae... | 18706809 |
| B2 bradykinin receptor | Ki | = | 57000.0 | nM | 4.24 | Displacement of [3H]bradykinin from human bradykinin B2 receptor expressed in CH... | 17243660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17243660 | 10.1021/jm061224g | B1 bradykinin receptor | 2 |
| 18706809 | 10.1016/j.bmcl.2008.07.108 | B1 bradykinin receptor | 2 |
| 18706809 | 10.1016/j.bmcl.2008.07.108 | Liver microsomes | 2 |
| 17243660 | 10.1021/jm061224g | B2 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine