Compound Detail
CHEMBL3348530
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CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL3348530 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | MGPPGHOYFKVPCB-YIZWONDUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
983.1
MW (Da)
-0.83
ALogP
11
HBA
13
HBD
375.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL4077 | IC50 | 10.22 | 10.22 | 0.1 | 1 |
| Melanocortin receptor 4 CHEMBL259 | IC50 | 8.85 | 8.85 | 1.4 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | IC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | IC50 | = | 0.06 | nM | 10.22 | Inhibitory activity against mouse melanocortin 1 receptor | 14698163 |
| Melanocortin receptor 4 | IC50 | = | 1.4 | nM | 8.85 | Inhibitory activity against [125I]NDP-alpha-MSH binding to the human melanocorti... | 14698163 |
| Melanocortin receptor 3 | IC50 | = | 44.0 | nM | 7.36 | Inhibitory activity against human melanocortin 3 receptor | 14698163 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14698163 | 10.1016/j.bmcl.2003.10.056 | Melanocortin receptor 4 | 2 |
| 14698163 | 10.1016/j.bmcl.2003.10.056 | Melanocyte-stimulating hormone receptor | 1 |
| 14698163 | 10.1016/j.bmcl.2003.10.056 | Melanocortin receptor 3 | 1 |
Data from ChEMBL 36 via Core Engine