Compound Detail
CHEMBL94369
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CC(=O)N[C@@H](Cc1ccc2ccccc2c1)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 | CHEMBL94369 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | KUGJWPLOGLBSEC-SKXFTCKDSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
745.9
MW (Da)
1.85
ALogP
6
HBA
8
HBD
239.7
PSA (Ų)
0.04
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 6.22 | 6.22 | 606.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 4.83 | 4.83 | 14700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 5 | EC50 | = | 606.0 | nM | 6.22 | In vitro activation of mouse recombinant Melanocortin-5 receptor. | 12061882 |
| Melanocortin receptor 4 | EC50 | = | 2900.0 | nM | 5.54 | In vitro activation of mouse recombinant Melanocortin-4 receptor. | 12061882 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 9500.0 | nM | 5.02 | In vitro activation of mouse recombinant Melanocortin-1 receptor. | 12061882 |
| Melanocortin receptor 3 | EC50 | = | 14700.0 | nM | 4.83 | In vitro activation of mouse recombinant Melanocortin-3 receptor. | 12061882 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12061882 | 10.1021/jm0104872 | Melanocyte-stimulating hormone receptor | 1 |
| 12061882 | 10.1021/jm0104872 | Melanocortin receptor 3 | 1 |
| 12061882 | 10.1021/jm0104872 | Melanocortin receptor 4 | 1 |
| 12061882 | 10.1021/jm0104872 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine