Compound Detail
CHEMBL302703
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CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O
Basic Information
| ChEMBL ID | CHEMBL302703 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | DFCJPPDAOZROBS-CRNKYVSFSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
685.8
MW (Da)
-0.58
ALogP
7
HBA
9
HBD
268.4
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.5
IC50 1 meas. best 5.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 6.5 | 6.5 | 317.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 5.84 | 5.84 | 1428.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 5.76 | 5.76 | 1730.0 | 1 |
| MCR CHEMBL614332 | EC50 | 5.7 | 5.7 | 2000.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | IC50 | 5.2 | 5.2 | 6347.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 5.18 | 5.18 | 6620.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 4.84 | 4.84 | 14500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 5 | EC50 | = | 317.0 | nM | 6.5 | Functional activity at the mouse melanocortin 5 receptor | 11405661 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 1428.0 | nM | 5.84 | effective concentration of peptide at 50% maximal cAMP accumulation on Melanocor... | 9216831 |
| Melanocortin receptor 3 | EC50 | = | 1730.0 | nM | 5.76 | Functional activity at the mouse melanocortin 3 receptor | 11405661 |
| MCR | EC50 | = | 2000.0 | nM | 5.7 | Effective concentration was measured against frog skin MCR cells at 10 e-4 10 e-... | 9216831 |
| Melanocyte-stimulating hormone receptor | IC50 | = | 6347.0 | nM | 5.2 | Displacement of [125I]NDP-MSH from Melanocortin 1 receptor at 10 uM | 9216831 |
| Melanocortin receptor 4 | EC50 | = | 6620.0 | nM | 5.18 | Functional activity at the mouse melanocortin 4 receptor | 11405661 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 14500.0 | nM | 4.84 | Functional activity at the mouse melanocortin 1 receptor | 11405661 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9216831 | 10.1021/jm960840h | Melanocyte-stimulating hormone receptor | 2 |
| 9216831 | 10.1021/jm960840h | MCR | 1 |
| 9216831 | 10.1021/jm960840h | Melanocortin receptor 3 | 1 |
| 9216831 | 10.1021/jm960840h | Melanocortin receptor 4 | 1 |
| 9216831 | 10.1021/jm960840h | Melanocortin receptor 5 | 1 |
| 11405661 | 10.1021/jm010061n | Melanocyte-stimulating hormone receptor | 1 |
| 11405661 | 10.1021/jm010061n | Melanocortin receptor 3 | 1 |
| 11405661 | 10.1021/jm010061n | Melanocortin receptor 4 | 1 |
| 11405661 | 10.1021/jm010061n | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine