Compound Detail
CHEMBL214731
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Basic Information
| ChEMBL ID | CHEMBL214731 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HHCYCBKPWYJVEB-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
6
PK Parameters
6
Publications
0
Known Names
Molecular Properties
424.4
MW (Da)
3.06
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 8.4 | 6.61 | 4.0 | 2 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 8.4 | 7.4333 | 4.0 | 3 |
| Melanin-concentrating hormone receptor CHEMBL2111437 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9290.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 12.7 | ug h/g | Mus musculus |
| Cmax | 4193.86 | nM | Mus musculus |
| Cmax | 4.37 | ug/g | Mus musculus |
| T1/2 | 2.5 | hr | Mus musculus |
| T1/2 | 2.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4.0 | nM | 8.4 | Displacement of [3H]dofetilide from hERG | 17064075 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 4.0 | nM | 8.4 | Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells | 17188866 |
| Melanin-concentrating hormone receptor | IC50 | = | 25.0 | nM | 7.6 | Inhibition of MCH-mediated calcium release in IMR-32 cells | 17188866 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 65.0 | nM | 7.19 | Displacement of [125I]MCH from MCHr1 expressed in IMR32 cells | 17064075 |
| Melanin-concentrating hormone receptor 1 | IC50 | = | 196.0 | nM | 6.71 | Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion ... | 17064075 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 15000.0 | nM | 4.82 | Displacement of 3H-dofetilide from hERG-expressing HEK membrane homogenates | 17188866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17188866 | 10.1016/j.bmcl.2006.11.061 | Mus musculus | 6 |
| 17064075 | 10.1021/jm060683e | Melanin-concentrating hormone receptor 1 | 2 |
| 17064075 | 10.1021/jm060683e | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 17188866 | 10.1016/j.bmcl.2006.11.061 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 17188866 | 10.1016/j.bmcl.2006.11.061 | Melanin-concentrating hormone receptor 1 | 1 |
| 17188866 | 10.1016/j.bmcl.2006.11.061 | Melanin-concentrating hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine