Compound Detail
CHEMBL266647
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CC(C)C[C@H](NC(=O)CCN(C)C)c1cc(Cl)ccc1N1CCN(C(=O)[C@H](C)Cc2ccc(Cl)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL266647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NICHJJOSEXYBED-AMGIVPHBSA-N |
6
Targets
8
Activities
3
Assay Types
30
PK Parameters
20
Publications
0
Known Names
Molecular Properties
561.6
MW (Da)
5.68
ALogP
4
HBA
1
HBD
55.9
PSA (Ų)
0.38
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.47
EC50 1 meas. best 6.14
IC50 1 meas. best 6.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.47 | 8.47 | 3.4 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | Ki | 6.47 | 6.47 | 340.0 | 1 |
| Growth hormone secretagogue receptor type 1 CHEMBL4616 | Ki | 6.34 | 6.34 | 460.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.22 | 6.22 | 600.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.15 | 6.15 | 710.0 | 1 |
| Growth hormone secretagogue receptor type 1 CHEMBL4616 | EC50 | 6.14 | 6.14 | 720.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1160.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 1867.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2509.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1475.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 3700.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 1070.0 | ng.hr.mL-1 | Macaca mulatta |
| AUC | 3073.0 | ng.hr.mL-1 | Mus musculus |
| CL | 36.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 13.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 29.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 24.3 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 57.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 35.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 38.1 | mL.min-1.kg-1 | Macaca mulatta |
| CL | 17.1 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 18.5 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 235.04 | nM | Mus musculus |
| Cmax | 290.24 | nM | Rattus norvegicus |
| Cmax | 252.85 | nM | Canis lupus familiaris |
| Cmax | 192.31 | nM | Macaca mulatta |
| Cmax | 2708.33 | nM | Mus musculus |
| F | 23.0 | % | Mus musculus |
| F | 18.0 | % | Rattus norvegicus |
| F | 29.4 | % | Canis lupus familiaris |
| F | 13.1 | % | Macaca mulatta |
| T1/2 | 3.5 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Rattus norvegicus |
| T1/2 | 4.7 | hr | Canis lupus familiaris |
| T1/2 | 4.1 | hr | Macaca mulatta |
| Tmax | 0.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 3.4 | nM | 8.47 | Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells | 17994683 |
| Melanocortin receptor 4 | Ki | = | 18.0 | nM | 7.75 | Binding affinity to mouse MC4R | 17994683 |
| Melanocortin receptor 3 | Ki | = | 340.0 | nM | 6.47 | Binding affinity to mouse MC3R | 17994683 |
| Growth hormone secretagogue receptor type 1 | Ki | = | 460.0 | nM | 6.34 | Binding affinity to GHSR | 17994683 |
| Melanocortin receptor 5 | Ki | = | 600.0 | nM | 6.22 | Displacement of [125I]NDPMSH from human MC5R expressed in HEK293 cells | 17994683 |
| Melanocortin receptor 3 | Ki | = | 710.0 | nM | 6.15 | Displacement of [125I]NDPMSH from human MC3R expressed in HEK293 cells | 17994683 |
| Growth hormone secretagogue receptor type 1 | EC50 | = | 720.0 | nM | 6.14 | Agonist activity at GHSR | 17994683 |
| Melanocortin receptor 4 | IC50 | = | 930.0 | nM | 6.03 | Antagonist activity at human MC4R expressed in HEK293 cells assessed as inhibiti... | 17994683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17994683 | 10.1021/jm701137s | Mus musculus | 16 |
| 17994683 | 10.1021/jm701137s | Canis familiaris | 8 |
| 17994683 | 10.1021/jm701137s | Rhesus monkey | 8 |
| 17994683 | 10.1021/jm701137s | Rattus norvegicus | 7 |
| 17994683 | 10.1021/jm701137s | Nucleic Acid | 5 |
| 17994683 | 10.1021/jm701137s | Brain | 4 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 4 | 3 |
| 17994683 | 10.1021/jm701137s | Growth hormone secretagogue receptor type 1 | 3 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 3 | 2 |
| 17994683 | 10.1021/jm701137s | Liver microsomes | 2 |
| 17994683 | 10.1021/jm701137s | Liver | 2 |
| 17994683 | 10.1021/jm701137s | ADMET | 1 |
| 17994683 | 10.1021/jm701137s | Cytochrome P450 2C19 | 1 |
| 17994683 | 10.1021/jm701137s | Cytochrome P450 2C9 | 1 |
| 17994683 | 10.1021/jm701137s | Cytochrome P450 2D6 | 1 |
| 17994683 | 10.1021/jm701137s | Cytochrome P450 3A4 | 1 |
| 17994683 | 10.1021/jm701137s | Cytochrome P450 1A2 | 1 |
| 17994683 | 10.1021/jm701137s | No relevant target | 1 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 5 | 1 |
| 17994683 | 10.1021/jm701137s | Melanocyte-stimulating hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine