Compound Detail
CHEMBL213956
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N=C(N)NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1
Basic Information
| ChEMBL ID | CHEMBL213956 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIBOPTDBFGOAQA-XFBWMNOSSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
3.46
ALogP
5
HBA
5
HBD
132.6
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.85
Ki 3 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.51 | 7.51 | 31.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 7.4 | 7.4 | 40.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.81 | 6.81 | 156.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 6.58 | 6.58 | 260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 14.0 | nM | 7.85 | Agonist activity at human MC4R transfected in HEK293 cells | 16854081 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 30.0 | nM | 7.52 | Agonist activity at human MC1R transfected in HEK293 cells | 16854081 |
| Melanocortin receptor 4 | Ki | = | 31.0 | nM | 7.51 | Displacement of europium labeled NDP-alpha-MSH from human MC4R expressed in HEK2... | 16854081 |
| Melanocyte-stimulating hormone receptor | Ki | = | 40.0 | nM | 7.4 | Displacement of europium labeled NDP-alpha-MSH from human MC1R expressed in HEK2... | 16854081 |
| Melanocortin receptor 3 | Ki | = | 156.0 | nM | 6.81 | Displacement of europium labeled NDP-alpha-MSH from human MC3R expressed in HEK2... | 16854081 |
| Melanocortin receptor 3 | EC50 | = | 260.0 | nM | 6.58 | Agonist activity at human MC3R transfected in HEK293 cells | 16854081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16854081 | 10.1021/jm060384p | Melanocortin receptor 4 | 3 |
| 16854081 | 10.1021/jm060384p | Melanocortin receptor 3 | 3 |
| 16854081 | 10.1021/jm060384p | Melanocyte-stimulating hormone receptor | 3 |
Data from ChEMBL 36 via Core Engine