Compound Detail
CHEMBL433645
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NC(=O)[C@H]1CCCCNC(=O)C[C@H](N)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1
Basic Information
| ChEMBL ID | CHEMBL433645 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | WMMWJBFBADMJIK-ZQKWFRRKSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
781.9
MW (Da)
-0.40
ALogP
8
HBA
10
HBD
294.8
PSA (Ų)
0.06
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.4
EC50 1 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | EC50 | 6.7 | 6.7 | 200.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.38 | 6.38 | 420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 4.0 | nM | 8.4 | Binding affinity against human melanocortin receptor 4 (hMC4R) (concentration of... | 11606131 |
| Melanocortin receptor 5 | Ki | = | 24.0 | nM | 7.62 | Binding affinity against human melanocortin receptor 5 (hMC5R) (concentration of... | 11606131 |
| Melanocortin receptor 5 | EC50 | = | 200.0 | nM | 6.7 | Increase in intracellular cAMP in CHO cells expressing human melanocortin recept... | 11606131 |
| Melanocortin receptor 3 | Ki | = | 420.0 | nM | 6.38 | Binding affinity against human melanocortin receptor 3 (hMC3R) (concentration of... | 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