Compound Detail
CHEMBL187990
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CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C2N)CC1
Basic Information
| ChEMBL ID | CHEMBL187990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRFZKAWUCKFKJV-FNPAZFQPSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
607.2
MW (Da)
5.34
ALogP
4
HBA
3
HBD
104.5
PSA (Ų)
0.40
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.68
IC50 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 8.72 | 8.72 | 1.9 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.68 | 6.8475 | 21.0 | 4 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 7.47 | 7.47 | 34.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 7.08 | 7.08 | 83.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 1.9 | nM | 8.72 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Unchecked | EC50 | = | 21.0 | nM | 7.68 | Effective dose against cAMP accumulation | 15951175 |
| Melanocortin receptor 5 | IC50 | = | 34.0 | nM | 7.47 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Melanocortin receptor 3 | IC50 | = | 83.0 | nM | 7.08 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Unchecked | EC50 | = | 110.0 | nM | 6.96 | Effective dose against cAMP accumulation | 15951175 |
| Unchecked | EC50 | = | 180.0 | nM | 6.75 | Effective dose against cAMP accumulation | 15951175 |
| Unchecked | EC50 | = | 1000.0 | nM | 6.0 | Effective dose against cAMP accumulation | 15951175 |
| Melanocyte-stimulating hormone receptor | IC50 | = | 1400.0 | nM | 5.85 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 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