Compound Detail
CHEMBL214432
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CN(CC(=O)N(C)C)Cc1ccc2c(c1)CC[C@H](N(C)C(=O)c1ccc(-c3ccc(F)cc3)cc1)C2
Basic Information
| ChEMBL ID | CHEMBL214432 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWTBNTCDSNQIDW-NDEPHWFRSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
487.6
MW (Da)
4.64
ALogP
3
HBA
0
HBD
43.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.62
Ki 1 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Melanin-concentrating hormone receptor 1 CHEMBL344 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 24.0 | nM | 7.62 | Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressi... | 31678007 |
| Melanin-concentrating hormone receptor 1 | Ki | = | 24.0 | nM | 7.62 | 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 |
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