Compound Detail
CHEMBL449050
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CCC[C@H]1C(=O)N([C@@H](Cc2ccc3ccccc3c2)C(=O)NC)CCN1C(=O)[C@@H](Cc1ccc(F)cc1)NC(=O)COC
Basic Information
| ChEMBL ID | CHEMBL449050 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTKKYXSRNMKYHV-ULNSLHSMSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
590.7
MW (Da)
2.85
ALogP
5
HBA
2
HBD
108.0
PSA (Ų)
0.34
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.3
Ki 3 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.3 | 8.3 | 5.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.77 | 6.77 | 170.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 6.67 | 6.67 | 215.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 6.51 | 6.51 | 308.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 6.05 | 6.05 | 889.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 5.0 | nM | 8.3 | Agonist activity at human MC4R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocortin receptor 4 | Ki | = | 14.0 | nM | 7.85 | Displacement of europium-labeled NDP-alpha-MSH from human MC4R expressed in HEK2... | 18771254 |
| Melanocortin receptor 3 | Ki | = | 170.0 | nM | 6.77 | Displacement of europium-labeled NDP-alpha-MSH from human MC3R expressed in HEK2... | 18771254 |
| Melanocortin receptor 3 | EC50 | = | 215.0 | nM | 6.67 | Agonist activity at human MC3R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 308.0 | nM | 6.51 | Agonist activity at human MC1R expressed in HEK293 cells assessed as effect on C... | 18771254 |
| Melanocyte-stimulating hormone receptor | Ki | = | 889.0 | nM | 6.05 | Displacement of europium-labeled NDP-alpha-MSH from human MC1R expressed in HEK2... | 18771254 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18771254 | 10.1021/jm800525p | Melanocortin receptor 3 | 3 |
| 18771254 | 10.1021/jm800525p | Melanocortin receptor 4 | 3 |
| 18771254 | 10.1021/jm800525p | Melanocyte-stimulating hormone receptor | 3 |
Data from ChEMBL 36 via Core Engine