Compound Detail
CHEMBL425956
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C[C@@H]1NC(=O)CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1
Basic Information
| ChEMBL ID | CHEMBL425956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YFKDOMJVBVEBIG-YMPJLZLPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.4
MW (Da)
6.39
ALogP
2
HBA
1
HBD
38.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 10.05 | 10.05 | 0.1 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.09 | nM | 10.05 | Displacement of [125I] labeled substance P from human cloned NK1 receptor expres... | 16574413 |
| Substance-P receptor | IC50 | = | 0.09 | nM | 10.05 | Antagonist activity at NK1 receptor (unknown origin) | 24075145 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16574413 | 10.1016/j.bmcl.2006.02.080 | Substance-P receptor | 1 |
| 16574413 | 10.1016/j.bmcl.2006.02.080 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 16574413 | 10.1016/j.bmcl.2006.02.080 | Gerbil, jird | 1 |
| 24075145 | 10.1016/j.bmc.2013.09.001 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine