Compound Detail
CHEMBL423101
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O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2ccnc2)CC1)[C@H]1Cc2ccccc2CN1
Basic Information
| ChEMBL ID | CHEMBL423101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BVTKLQRLIKZFNA-LOYHVIPDSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
583.1
MW (Da)
3.68
ALogP
6
HBA
2
HBD
82.5
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.96
EC50 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.85 | 7.85 | 14.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.96 | 6.96 | 110.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.16 | 6.16 | 700.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.44 | 5.44 | 3600.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 14.0 | nM | 7.85 | Agonistic potency towards human melanocortin 4 receptor, determined by 50% maxim... | 14736255 |
| Melanocortin receptor 4 | Ki | = | 110.0 | nM | 6.96 | Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH... | 14736255 |
| Melanocortin receptor 5 | Ki | = | 700.0 | nM | 6.16 | Binding affinity towards human Melanocortin 5 receptor (MC5R) using [125I]NDP-al... | 14736255 |
| Melanocortin receptor 3 | EC50 | = | 1600.0 | nM | 5.8 | Agonistic potency towards human Melanocortin 3 receptor (MC3R) was determined by... | 14736255 |
| Melanocortin receptor 3 | Ki | = | 3600.0 | nM | 5.44 | Binding affinity towards human Melanocortin 3 receptor (MC3R) using [125I]NDP-al... | 14736255 |
| Melanocyte-stimulating hormone receptor | Ki | = | 4000.0 | nM | 5.4 | Binding affinity towards human Melanocortin 1 receptor (MC1R) using [125I]NDP-al... | 14736255 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14736255 | 10.1021/jm0304109 | Melanocortin receptor 3 | 2 |
| 14736255 | 10.1021/jm0304109 | Melanocortin receptor 4 | 2 |
| 14736255 | 10.1021/jm0304109 | Melanocyte-stimulating hormone receptor | 1 |
| 14736255 | 10.1021/jm0304109 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine