Compound Detail
CHEMBL393584
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Cc1ccc([C@@H](CC(C)C)NC(=O)CCN(C)C)c(N2CCN(C(=O)[C@H](C)Cc3ccc(Cl)cc3Cl)CC2)n1
Basic Information
| ChEMBL ID | CHEMBL393584 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLNBATBKCBLDAT-JIPXPUAJSA-N |
4
Targets
5
Activities
2
Assay Types
7
PK Parameters
9
Publications
0
Known Names
Molecular Properties
576.6
MW (Da)
5.38
ALogP
5
HBA
1
HBD
68.8
PSA (Ų)
0.39
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.6
IC50 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.6 | 8.6 | 2.5 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.48 | 5.48 | 3300.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 5.19 | 5.19 | 6400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 517.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 64.9 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 104.06 | nM | Rattus norvegicus |
| F | 19.6 | % | Rattus norvegicus |
| T1/2 | 3.3 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
| Vd | 18.6 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 2.5 | nM | 8.6 | Displacement of [125I]NDPMSH from human MC4R expressed in HEK293 cells | 17994683 |
| Melanocortin receptor 4 | IC50 | = | 49.0 | nM | 7.31 | Antagonist activity at human MC4R expressed in HEK293 cells assessed as inhibiti... | 17994683 |
| Melanocortin receptor 5 | Ki | = | 1200.0 | nM | 5.92 | Displacement of [125I]NDPMSH from human MC5R expressed in HEK293 cells | 17994683 |
| Melanocortin receptor 3 | Ki | = | 3300.0 | nM | 5.48 | Displacement of [125I]NDPMSH from human MC3R expressed in HEK293 cells | 17994683 |
| Melanocyte-stimulating hormone receptor | Ki | = | 6400.0 | nM | 5.19 | Displacement of [125I]NDPMSH from human MC1R expressed in HEK293 cells | 17994683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17994683 | 10.1021/jm701137s | Rattus norvegicus | 7 |
| 17994683 | 10.1021/jm701137s | Unchecked | 3 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 4 | 2 |
| 17994683 | 10.1021/jm701137s | Brain | 2 |
| 17994683 | 10.1021/jm701137s | Nucleic Acid | 2 |
| 17994683 | 10.1021/jm701137s | Melanocyte-stimulating hormone receptor | 1 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 3 | 1 |
| 17994683 | 10.1021/jm701137s | Melanocortin receptor 5 | 1 |
| 17994683 | 10.1021/jm701137s | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine