Compound Detail
CHEMBL216821
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Basic Information
| ChEMBL ID | CHEMBL216821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPJHELJTCJBMJE-SANMLTNESA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.5
MW (Da)
5.18
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.57
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.75
Ki 1 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | IC50 | 4.26 | 4.26 | 55000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | Ki | = | 7.4 | nM | 8.13 | Functional antagonism of MCH-R1 expressed in HEK293 cells | 17107791 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of binding to hERG | 17107791 |
| 5-hydroxytryptamine receptor 2C | IC50 | = | 55000.0 | nM | 4.26 | Inhibition of binding to serotonin receptor 5HT2C | 17107791 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17107791 | 10.1016/j.bmcl.2006.10.053 | 5-hydroxytryptamine receptor 2C | 1 |
| 17107791 | 10.1016/j.bmcl.2006.10.053 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 17107791 | 10.1016/j.bmcl.2006.10.053 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine