Compound Detail
CHEMBL89004
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N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL89004 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VLXDEFRTAJLNNA-CUPIEXAXSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
761.9
MW (Da)
0.85
ALogP
7
HBA
10
HBD
265.9
PSA (Ų)
0.03
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.7
Ki 3 meas. best 7.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.89 | 7.89 | 13.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 7.76 | 7.76 | 17.5 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 7.55 | 7.55 | 28.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 7.18 | 7.18 | 66.5 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.0 | 7.0 | 100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 2.0 | nM | 8.7 | In vitro agonist potency was evaluated in HEK293 cells transfected with human me... | 12873485 |
| Melanocortin receptor 4 | EC50 | = | 13.0 | nM | 7.89 | In vitro agonist potency was evaluated in HEK293 cells transfected with human me... | 12873485 |
| Melanocyte-stimulating hormone receptor | Ki | = | 17.5 | nM | 7.76 | Binding affinity towards human Melanocortin 1 receptor (hMC1R) | 12873485 |
| Melanocortin receptor 3 | EC50 | = | 28.0 | nM | 7.55 | In vitro agonist potency was evaluated in HEK293 cells transfected with human me... | 12873485 |
| Melanocortin receptor 3 | Ki | = | 66.5 | nM | 7.18 | Binding affinity towards human Melanocortin 3 receptor (hMC3R) | 12873485 |
| Melanocortin receptor 4 | Ki | = | 100.0 | nM | 7.0 | Binding affinity towards human melanocortin 4 receptor (hMC4R) | 12873485 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12873485 | 10.1016/s0960-894x(03)00552-3 | Melanocyte-stimulating hormone receptor | 2 |
| 12873485 | 10.1016/s0960-894x(03)00552-3 | Melanocortin receptor 3 | 2 |
| 12873485 | 10.1016/s0960-894x(03)00552-3 | Melanocortin receptor 4 | 2 |
Data from ChEMBL 36 via Core Engine