Compound Detail
CHEMBL212855
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CNC(=O)[C@H](Cc1ccc2ccccc2c1)N1CCN(C(=O)[C@H](N)Cc2ccc(F)cc2)[C@@H](CCNC(N)=O)C1=O
Basic Information
| ChEMBL ID | CHEMBL212855 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTFDODQXHGKUJD-ZNZIZOMTSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
562.6
MW (Da)
1.30
ALogP
5
HBA
4
HBD
150.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.44
EC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Melanocortin receptor 4 CHEMBL259 | Ki | 6.44 | 6.44 | 365.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.21 | 5.21 | 6107.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 4.66 | 4.66 | 21703.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | EC50 | = | 18.0 | nM | 7.75 | Agonist activity at human MC4R | 16766182 |
| Melanocortin receptor 4 | Ki | = | 365.0 | nM | 6.44 | Binding affinity to human MC4R | 16766182 |
| Melanocortin receptor 3 | Ki | = | 6107.0 | nM | 5.21 | Binding affinity to human MC3R | 16766182 |
| Melanocyte-stimulating hormone receptor | Ki | = | 21703.0 | nM | 4.66 | Binding affinity to human MC1R | 16766182 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16766182 | 10.1016/j.bmcl.2006.05.087 | Melanocortin receptor 4 | 3 |
| 16766182 | 10.1016/j.bmcl.2006.05.087 | Melanocortin receptor 3 | 2 |
| 16766182 | 10.1016/j.bmcl.2006.05.087 | Melanocyte-stimulating hormone receptor | 1 |
Data from ChEMBL 36 via Core Engine