Compound Detail
CHEMBL217860
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CN(C(=O)c1ccc(-c2ccc(F)cc2)cc1)[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1
Basic Information
| ChEMBL ID | CHEMBL217860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VRLORRTWDYVKNM-NDEPHWFRSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.35
ALogP
4
HBA
0
HBD
57.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.12
Ki 1 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 6.12 | 6.12 | 750.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 6.12 | 6.12 | 755.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 750.0 | nM | 6.12 | Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi... | 31678007 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 755.0 | nM | 6.12 | Functional antagonism of MCH-R1 expressed in HEK293 cells | 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 |
| 31678007 | 10.1016/j.bmcl.2019.126741 | Melanin-concentrating hormone receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine