Compound Detail
CHEMBL562016
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COc1ccc([C@@H](C)NC(=O)c2ccc(CC3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL562016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGHQCOKQRQZBOU-OAQYLSRUSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
5.37
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.46
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.57
Ki 1 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 6.57 | 6.57 | 270.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 6.11 | 6.11 | 776.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 270.0 | nM | 6.57 | Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi... | 31678007 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 776.0 | nM | 6.11 | Binding affinity to MCH1 receptor | 19250717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19250717 | 10.1016/j.ejmech.2009.01.031 | Melanin-concentrating hormone receptor 1 | 1 |
| 31678007 | 10.1016/j.bmcl.2019.126741 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine