Compound Detail
CHEMBL2018865
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O=C(CC1c2ccccc2CCN1S(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CCC(Cc2ccc(C3=NCCN3)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2018865 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJVFUNKIIQVDNX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
625.6
MW (Da)
5.50
ALogP
5
HBA
1
HBD
82.1
PSA (Ų)
0.38
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B1 bradykinin receptor CHEMBL4308 | Ki | 8.42 | 8.42 | 3.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B1 bradykinin receptor | Ki | = | 3.8 | nM | 8.42 | 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