Compound Detail
CHEMBL385000
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CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)[C@@H](CCCN=C(N)N)C1=O
Basic Information
| ChEMBL ID | CHEMBL385000 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBZNNNCTDMTAGU-NBRFXYHLSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
780.9
MW (Da)
1.91
ALogP
7
HBA
6
HBD
212.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.7
Ki 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 8.96 | 8.96 | 1.1 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | EC50 | 8.7 | 8.7 | 2.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | EC50 | 8.06 | 8.06 | 8.7 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | EC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 0.4 | nM | 9.4 | Binding affinity to human MC4R | 16766182 |
| Melanocortin receptor 3 | Ki | = | 1.1 | nM | 8.96 | Binding affinity to human MC3R | 16766182 |
| Melanocortin receptor 3 | EC50 | = | 2.0 | nM | 8.7 | Agonist activity at human MC3R | 16766182 |
| Melanocortin receptor 4 | EC50 | = | 8.7 | nM | 8.06 | Agonist activity at human MC4R | 16766182 |
| Melanocyte-stimulating hormone receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity to human MC1R | 16766182 |
| Melanocyte-stimulating hormone receptor | EC50 | = | 30.0 | nM | 7.52 | Agonist activity at human MC1R | 16766182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16766182 | 10.1016/j.bmcl.2006.05.087 | Melanocyte-stimulating hormone receptor | 3 |
| 16766182 | 10.1016/j.bmcl.2006.05.087 | Melanocortin receptor 3 | 3 |
| 16766182 | 10.1016/j.bmcl.2006.05.087 | Melanocortin receptor 4 | 3 |
Data from ChEMBL 36 via Core Engine