Compound Detail
CHEMBL194217
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CCCCCCCCCCC(=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 | CHEMBL194217 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKCJAOUVBPLGAL-FBBJYXRJSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
812.0
MW (Da)
2.93
ALogP
7
HBA
9
HBD
268.4
PSA (Ų)
0.02
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor CHEMBL4077 | EC50 | 8.55 | 8.55 | 2.8 | 1 |
| Melanocortin receptor 5 CHEMBL4489 | EC50 | 8.0 | 8.0 | 10.0 | 1 |
| Melanocortin receptor 4 CHEMBL3719 | EC50 | 7.72 | 7.72 | 19.0 | 1 |
| Melanocortin receptor 3 CHEMBL4774 | EC50 | 6.99 | 6.99 | 102.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocyte-stimulating hormone receptor | EC50 | = | 2.8 | nM | 8.55 | In vitro agonist potency for Mouse Melanocortin 1 receptor | 15857138 |
| Melanocortin receptor 5 | EC50 | = | 10.0 | nM | 8.0 | In vitro agonist potency for Mouse Melanocortin 5 receptor | 15857138 |
| Melanocortin receptor 4 | EC50 | = | 19.0 | nM | 7.72 | In vitro agonist potency for Mouse Melanocortin 4 receptor | 15857138 |
| Melanocortin receptor 3 | EC50 | = | 102.0 | nM | 6.99 | In vitro agonist potency for Mouse Melanocortin 3 receptor | 15857138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15857138 | 10.1021/jm0490843 | Melanocyte-stimulating hormone receptor | 1 |
| 15857138 | 10.1021/jm0490843 | Melanocortin receptor 3 | 1 |
| 15857138 | 10.1021/jm0490843 | Melanocortin receptor 4 | 1 |
| 15857138 | 10.1021/jm0490843 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine