Compound Detail
CHEMBL186841
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COCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
Basic Information
| ChEMBL ID | CHEMBL186841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CPPSVSXPJZEOSH-AREMUKBSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.1
MW (Da)
3.76
ALogP
6
HBA
2
HBD
73.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.16 | 7.16 | 69.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 70.0 | nM | 7.16 | Binding affinity towards human melanocortin 4 receptor expressed in HEK 293 cell... | 15482933 |
| Melanocortin receptor 4 | Ki | = | 69.5 | nM | 7.16 | Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells | 15615531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615531 | 10.1021/jm049278i | Melanocortin receptor 4 | 2 |
| 15482933 | 10.1016/j.bmcl.2004.08.055 | Melanocortin receptor 4 | 1 |
| 15482933 | 10.1016/j.bmcl.2004.08.055 | Cell line | 1 |
Data from ChEMBL 36 via Core Engine