Compound Detail
CHEMBL144249
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CCOC(=O)C1CCCN(CC2CCN(CCC(/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL144249 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DLNVCYVSPSXJST-CMXZEOLJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
754.6
MW (Da)
8.71
ALogP
7
HBA
0
HBD
63.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 7.8 | 7.8 | 16.0 | 1 |
| Substance-K receptor CHEMBL2327 | Ki | 7.55 | 7.55 | 28.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 16.0 | nM | 7.8 | Binding affinity towards NK1 receptor | 11229755 |
| Substance-K receptor | Ki | = | 28.0 | nM | 7.55 | 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