Compound Detail
CHEMBL286747
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O=C(NCc1cccnc1)NC[C@H]1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL286747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHLVDRLISHVGSO-ZSQFBXSQSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
565.6
MW (Da)
7.09
ALogP
3
HBA
2
HBD
63.2
PSA (Ų)
0.29
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 34.0 | nM | 7.47 | Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00220-N | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine