Compound Detail
CHEMBL292496
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O=C(O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL292496 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MYNXKDZGXSJMTD-ICSRJNTNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
461.4
MW (Da)
5.53
ALogP
3
HBA
1
HBD
49.8
PSA (Ų)
0.58
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.07 | 7.07 | 85.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 85.0 | nM | 7.07 | Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expr... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00009-I | Substance-P receptor | 1 |
| - | 10.1016/0960-894X(95)00009-I | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine