Compound Detail
CHEMBL194990
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O=C(NC1CCCC1)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
Basic Information
| ChEMBL ID | CHEMBL194990 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JAOFTGJUMOHSQY-GDLZYMKVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
628.7
MW (Da)
5.89
ALogP
5
HBA
3
HBD
76.7
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.89 | 8.89 | 1.3 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 6.24 | 6.24 | 580.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 1.3 | nM | 8.89 | Binding affinity for melanocortin-4 receptor transfected in HEK 293 cells using ... | 15863313 |
| Melanocortin receptor 3 | Ki | = | 580.0 | nM | 6.24 | Binding affinity for melanocortin-3 receptor transfected in HEK 293 cells using ... | 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 |
Data from ChEMBL 36 via Core Engine