Compound Detail
CHEMBL333178
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N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)CCC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL333178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWQGDGPDBUUACD-OKDNLZPVSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
752.9
MW (Da)
0.48
ALogP
7
HBA
10
HBD
266.3
PSA (Ų)
0.07
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.43
EC50 1 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 9.43 | 9.43 | 0.4 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 7.25 | 7.25 | 56.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | EC50 | 6.52 | 6.52 | 300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 0.37 | nM | 9.43 | Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of... | 11606131 |
| Melanocortin receptor 3 | Ki | = | 56.0 | nM | 7.25 | Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of... | 11606131 |
| Melanocortin receptor 5 | Ki | = | 130.0 | nM | 6.89 | Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of... | 11606131 |
| Melanocortin receptor 5 | EC50 | = | 300.0 | nM | 6.52 | Increase in intracellular cAMP in CHO cells expressing human melanocortin recept... | 11606131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11606131 | 10.1021/jm010165y | Melanocortin receptor 5 | 2 |
| 11606131 | 10.1021/jm010165y | Melanocortin receptor 3 | 1 |
| 11606131 | 10.1021/jm010165y | Melanocortin receptor 4 | 1 |
| 11606131 | 10.1021/jm010165y | Melanocortin receptor (M3 and M4) | 1 |
| 11606131 | 10.1021/jm010165y | Melanocortin receptor (M4 and M5) | 1 |
Data from ChEMBL 36 via Core Engine