Compound Detail
CHEMBL363019
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COc1cccc(CC(=O)NCC2(N3CCN(C(=O)[C@@H](Cc4ccc(Cl)cc4Cl)NC(=O)CCN)CC3)CCCCC2)c1
Basic Information
| ChEMBL ID | CHEMBL363019 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTYFXSGVWVZOFL-MUUNZHRXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
632.6
MW (Da)
3.58
ALogP
6
HBA
3
HBD
117.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.33 | 6.33 | 470.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.19 | 6.19 | 650.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 7.6 | nM | 8.12 | Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed ... | 15950470 |
| Melanocortin receptor 5 | Ki | = | 470.0 | nM | 6.33 | Inhibition of [125I]NDP-MSH (radioligand) binding to the human MC5R stably expre... | 15950470 |
| Melanocortin receptor 3 | Ki | = | 650.0 | nM | 6.19 | Inhibition of [125I]-NDP-MSH (radioligand) binding to the human MC3R stably expr... | 15950470 |
| Melanocyte-stimulating hormone receptor | Ki | = | 2800.0 | nM | 5.55 | 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 | 3 |
| 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 |
| 15950470 | 10.1016/j.bmcl.2005.05.017 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine