Compound Detail
CHEMBL431725
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O=C1CO[C@@H](/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccccc2)N1
Basic Information
| ChEMBL ID | CHEMBL431725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZPICOPIYPCOIS-ZZGCUDHESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
415.3
MW (Da)
4.99
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 5.6 | 5.6 | 2530.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 2530.0 | nM | 5.6 | Binding affinity towards human Tachykinin receptor 1 by the displacement of [125... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80534-5 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine