Compound Detail
CHEMBL386868
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COc1cccc(CCC(=O)N2CCN(c3ccc(C(F)(F)F)cc3[C@@H](N)CC(C)C)CC2)c1
Basic Information
| ChEMBL ID | CHEMBL386868 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QCNZJTMUODZSDV-QHCPKHFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
477.6
MW (Da)
5.04
ALogP
4
HBA
1
HBD
58.8
PSA (Ų)
0.58
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 4000.0 | nM | 5.4 | Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells | 16777413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16777413 | 10.1016/j.bmcl.2006.05.088 | Melanocortin receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine