Compound Detail
CHEMBL144057
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CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(CN2CCCCC2=S)CC1)c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL144057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RUTVZVYLDRQCPL-MLYMZAKTSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
712.6
MW (Da)
9.25
ALogP
5
HBA
0
HBD
37.3
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 20.0 | nM | 7.7 | Binding affinity towards NK1 receptor | 11229755 |
| Substance-K receptor | Ki | = | 23.0 | nM | 7.64 | Binding affinity towards NK2 receptor | 11229755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229755 | 10.1016/s0960-894x(00)00702-2 | Substance-P receptor | 1 |
| 11229755 | 10.1016/s0960-894x(00)00702-2 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine