Compound Detail
CHEMBL2113041
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CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCCc3ccccc3C2N)CC1
Basic Information
| ChEMBL ID | CHEMBL2113041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORPYCWJPNJKZIA-ZQTUWSNISA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
635.3
MW (Da)
6.12
ALogP
4
HBA
3
HBD
104.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
EC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.77 | 6.8067 | 17.0 | 3 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 7.27 | 7.27 | 54.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 7.01 | 7.01 | 97.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 1.1 | nM | 8.96 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Unchecked | EC50 | = | 17.0 | nM | 7.77 | Effective dose against cAMP accumulation | 15951175 |
| Melanocortin receptor 5 | IC50 | = | 54.0 | nM | 7.27 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Melanocortin receptor 3 | IC50 | = | 97.0 | nM | 7.01 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Melanocyte-stimulating hormone receptor | IC50 | = | 220.0 | nM | 6.66 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Unchecked | EC50 | = | 280.0 | nM | 6.55 | Effective dose against cAMP accumulation | 15951175 |
| Unchecked | EC50 | = | 800.0 | nM | 6.1 | Effective dose against cAMP accumulation | 15951175 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15951175 | 10.1016/j.bmcl.2005.05.012 | Unchecked | 8 |
| 15951175 | 10.1016/j.bmcl.2005.05.012 | Melanocyte-stimulating hormone receptor | 1 |
| 15951175 | 10.1016/j.bmcl.2005.05.012 | Melanocortin receptor 4 | 1 |
| 15951175 | 10.1016/j.bmcl.2005.05.012 | Melanocortin receptor 3 | 1 |
| 15951175 | 10.1016/j.bmcl.2005.05.012 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine