Compound Detail
CHEMBL247689
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O=C(NC1CCN(Cc2ccc(OCC(F)(F)F)c(F)c2)CC1)c1cc(=O)c2ccc(F)cc2o1
Basic Information
| ChEMBL ID | CHEMBL247689 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWIABVFDMTYMSY-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
496.4
MW (Da)
4.41
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 64.0 | nM | 7.19 | Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells | 17350253 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1600.0 | nM | 5.8 | Displacement of [3H]dofetilide from hERG expressed in HEK293 cell membrane | 17350253 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17350253 | 10.1016/j.bmcl.2006.11.068 | Melanin-concentrating hormone receptor 1 | 2 |
| 17350253 | 10.1016/j.bmcl.2006.11.068 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine