Compound Detail
CHEMBL384111
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O=C(NC1CCN(C2CCc3cc4oc(=O)[nH]c4cc32)CC1)c1cc(=O)c2ccc(F)cc2o1
Basic Information
| ChEMBL ID | CHEMBL384111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZUJEMNDSKZYLV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.5
MW (Da)
3.25
ALogP
6
HBA
2
HBD
108.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 CHEMBL344 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
| Melanin-concentrating hormone receptor CHEMBL2111437 | IC50 | 6.76 | 6.76 | 173.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanin-concentrating hormone receptor 1 | IC50 | = | 11.0 | nM | 7.96 | Displacement of 125I-MCH from MCH-R1 expressed in IMR-32 cells | 17188866 |
| Melanin-concentrating hormone receptor | IC50 | = | 173.0 | nM | 6.76 | Inhibition of MCH-mediated calcium release in IMR-32 cells | 17188866 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 25000.0 | nM | 4.6 | 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 | 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