Compound Detail
CHEMBL246464
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O=C(CCN1CCCCC1)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F
Basic Information
| ChEMBL ID | CHEMBL246464 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PXIGCJZSDMJLTL-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
552.6
MW (Da)
4.28
ALogP
6
HBA
2
HBD
94.9
PSA (Ų)
0.43
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.64 | 7.28 | 23.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.04 | 5.04 | 9180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 23.0 | nM | 7.64 | Displacement of [125I]MCH from MCHR1 expressed in IMR32 cells | 17350253 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 120.0 | nM | 6.92 | Antagonist activity at MCHR1 assessed as inhibition of MCH-mediated calcium rele... | 17350253 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 9180.0 | nM | 5.04 | 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