Compound Detail
CHEMBL204694
BEFETUPITANT 🧪 Phase II
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🧪 Phase II
Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL204694 |
| Name | BEFETUPITANT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | ZGNPLCMMVKCTHM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
4
Known Names
Molecular Properties
565.6
MW (Da)
6.87
ALogP
4
HBA
0
HBD
45.7
PSA (Ų)
0.32
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
Ki 1 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | Ki | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | Ki | = | 1.0 | nM | 9.0 | Displacement of [3H]-labeled substance P from cloned human NK1 receptor expresse... | 16332435 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16332435 | 10.1016/j.bmcl.2005.11.047 | Substance-P receptor | 1 |
| 16332435 | 10.1016/j.bmcl.2005.11.047 | Gerbil, jird | 1 |
Data from ChEMBL 36 via Core Engine