Compound Detail
CHEMBL365465
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NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3cccs3)CCCCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL365465 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XQPGJXQZZJHBDT-RUZDIDTESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
580.6
MW (Da)
4.07
ALogP
6
HBA
3
HBD
90.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 5.72 | 5.72 | 1900.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 12.0 | nM | 7.92 | Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed ... | 15950470 |
| Melanocortin receptor 5 | Ki | = | 1900.0 | nM | 5.72 | Inhibition of [125I]NDP-MSH (radioligand) binding to the human MC5R stably expre... | 15950470 |
| Melanocortin receptor 3 | Ki | = | 2400.0 | nM | 5.62 | Inhibition of [125I]NDP-MSH (radioligand) binding to the human MC3R stably expre... | 15950470 |
| Melanocyte-stimulating hormone receptor | Ki | = | 4500.0 | nM | 5.35 | Inhibition of [125I]NDP-MSH (radioligand) binding to human MC1R at 10 um concent... | 15950470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15950470 | 10.1016/j.bmcl.2005.05.017 | Melanocortin receptor 4 | 4 |
| 15950470 | 10.1016/j.bmcl.2005.05.017 | Melanocyte-stimulating hormone receptor | 1 |
| 15950470 | 10.1016/j.bmcl.2005.05.017 | Melanocortin receptor 3 | 1 |
| 15950470 | 10.1016/j.bmcl.2005.05.017 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine