Compound Detail
CHEMBL194987
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CN(C)C(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
Basic Information
| ChEMBL ID | CHEMBL194987 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HSMWDLAIQGCRBD-AREMUKBSSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
588.6
MW (Da)
4.92
ALogP
5
HBA
2
HBD
67.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.46 | 6.46 | 350.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.25 | 6.25 | 560.0 | 1 |
| Melanocyte-stimulating hormone receptor CHEMBL3795 | Ki | 5.17 | 5.17 | 6800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 2.0 | nM | 8.7 | Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using ... | 15863313 |
| Melanocortin receptor 5 | Ki | = | 350.0 | nM | 6.46 | Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells ... | 15863313 |
| Melanocortin receptor 3 | Ki | = | 560.0 | nM | 6.25 | Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using ... | 15863313 |
| Melanocyte-stimulating hormone receptor | Ki | = | 6800.0 | nM | 5.17 | Binding affinity at melanocortin-1 receptor stably transfected in HEK 293 cells ... | 15863313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15863313 | 10.1016/j.bmcl.2005.03.053 | Melanocyte-stimulating hormone receptor | 1 |
| 15863313 | 10.1016/j.bmcl.2005.03.053 | Melanocortin receptor 3 | 1 |
| 15863313 | 10.1016/j.bmcl.2005.03.053 | Melanocortin receptor 4 | 1 |
| 15863313 | 10.1016/j.bmcl.2005.03.053 | Melanocortin receptor 5 | 1 |
Data from ChEMBL 36 via Core Engine