Compound Detail
CHEMBL2018870
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COc1ccc(S(=O)(=O)N2c3ccccc3-c3ccccc3C2CC(=O)NCCc2ccc(C3=NCCN3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL2018870 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROVKFWWHHOBTHV-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
580.7
MW (Da)
4.71
ALogP
6
HBA
2
HBD
100.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.09
Ki 1 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 7.81 | 7.81 | 15.5 | 1 |
| B1 bradykinin receptor CHEMBL4613 | IC50 | 7.09 | 7.09 | 81.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 15.5 | nM | 7.81 | Binding affinity to human bradykinin B1 receptor | 22483585 |
| B1 bradykinin receptor | IC50 | = | 81.0 | nM | 7.09 | Antagonist activity at rat bradykinin B1 receptor | 22483585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22483585 | 10.1016/j.bmcl.2012.03.065 | B1 bradykinin receptor | 2 |
| 22483585 | 10.1016/j.bmcl.2012.03.065 | Liver microsomes | 2 |
Data from ChEMBL 36 via Core Engine