Compound Detail
CHEMBL380388
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C[C@@H](O[C@H]1CCn2ccnc2C[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL380388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YDFGWCGWYBPBRC-IFZYUDKTSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
486.4
MW (Da)
6.94
ALogP
3
HBA
0
HBD
27.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.37
Ki 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.37 | 9.37 | 0.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.43 | nM | 9.37 | Displacement of [125I] labeled substance P from human cloned NK1 receptor expres... | 16574413 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | Ki | = | 1400.0 | nM | 5.85 | Displacement of labeled MK-499 from cloned hERG channel expressed in HEK cells | 16574413 |
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 |
Data from ChEMBL 36 via Core Engine