Compound Detail
CHEMBL2018859
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O=C(CC1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1
Basic Information
| ChEMBL ID | CHEMBL2018859 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWJSEWUYQWCNLL-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
571.5
MW (Da)
4.60
ALogP
5
HBA
2
HBD
90.9
PSA (Ų)
0.41
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 8.2 | 8.2 | 6.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 6.3 | nM | 8.2 | Binding affinity to human bradykinin B1 receptor | 22483585 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22483585 | 10.1016/j.bmcl.2012.03.065 | Liver microsomes | 2 |
| 22483585 | 10.1016/j.bmcl.2012.03.065 | B1 bradykinin receptor | 1 |
Data from ChEMBL 36 via Core Engine