Compound Detail
CHEMBL195071
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CC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
Basic Information
| ChEMBL ID | CHEMBL195071 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DHGVVSQOBPUMLY-AREMUKBSSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
559.6
MW (Da)
4.78
ALogP
5
HBA
2
HBD
64.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.62 | 8.62 | 2.4 | 2 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.24 | 6.24 | 570.0 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 6.14 | 6.14 | 730.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 2.4 | nM | 8.62 | Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using ... | 15863313 |
| Melanocortin receptor 4 | Ki | = | 2.4 | nM | 8.62 | Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells | 16697187 |
| Melanocortin receptor 3 | Ki | = | 570.0 | nM | 6.24 | Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using ... | 15863313 |
| Melanocortin receptor 5 | Ki | = | 730.0 | nM | 6.14 | Binding affinity at melanocortin-5 receptor stably transfected in HEK 293 cells ... | 15863313 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 15863313 | 10.1016/j.bmcl.2005.03.053 | Melanocyte-stimulating hormone receptor | 1 |
| 16697187 | 10.1016/j.bmcl.2006.04.069 | Melanocortin receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine