Compound Detail
CHEMBL3104776
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CC(C)(C(=O)N[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL3104776 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBHLDFWFKHUKBN-LJQANCHMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
4.72
ALogP
3
HBA
1
HBD
58.6
PSA (Ų)
0.60
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 5.6 | 5.6 | 2511.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 2511.89 | nM | 5.6 | Displacement of [125I]-Bolton Hunter-Substance P from human NK1 receptor | 24374277 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24374277 | 10.1016/j.bmcl.2013.12.033 | Neuromedin-K receptor | 1 |
| 24374277 | 10.1016/j.bmcl.2013.12.033 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine