Compound Detail
CHEMBL433764
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CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2CCc3ccccc3[C@H]2N)CC1
Basic Information
| ChEMBL ID | CHEMBL433764 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFDBWKFSUPQKCA-OJDZSJEKSA-N |
6
Targets
8
Activities
3
Assay Types
8
PK Parameters
7
Publications
0
Known Names
Molecular Properties
621.3
MW (Da)
5.73
ALogP
4
HBA
3
HBD
104.5
PSA (Ų)
0.37
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.43
EC50 3 meas. best 8.72
Ki 1 meas. best 4.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 9.43 | 9.43 | 0.4 | 1 |
| Unchecked CHEMBL612545 | EC50 | 8.72 | 7.1433 | 1.9 | 3 |
| Melanocortin receptor 5 CHEMBL4608 | IC50 | 7.19 | 7.19 | 64.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | Ki | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 11.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| F | 11.0 | % | Rattus norvegicus |
| F | 42.0 | % | Canis lupus familiaris |
| T1/2 | 2.0 | hr | Rattus norvegicus |
| T1/2 | 3.4 | hr | Canis lupus familiaris |
| Tmax | 1.13 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 0.37 | nM | 9.43 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Unchecked | EC50 | = | 1.9 | nM | 8.72 | Effective dose against cAMP accumulation | 15951175 |
| Melanocortin receptor 5 | IC50 | = | 64.0 | nM | 7.19 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Melanocortin receptor 3 | IC50 | = | 120.0 | nM | 6.92 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Unchecked | EC50 | = | 250.0 | nM | 6.6 | Effective dose against cAMP accumulation | 15951175 |
| Melanocyte-stimulating hormone receptor | IC50 | = | 530.0 | nM | 6.28 | Concentration required for 50% inhibition by displacement of of [125I]NDP-alpha-... | 15951175 |
| Unchecked | EC50 | = | 780.0 | nM | 6.11 | Effective dose against cAMP accumulation | 15951175 |
| Cytochrome P450 3A4 | Ki | = | 23000.0 | nM | 4.64 | Time dependent inhibition of CYP3A4 | 22409598 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15951175 | 10.1016/j.bmcl.2005.05.012 | ADMET | 10 |
| 15951175 | 10.1016/j.bmcl.2005.05.012 | Unchecked | 8 |
| 22409598 | 10.1021/jm300065h | Cytochrome P450 3A4 | 2 |
| 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