Compound Detail
CHEMBL2113035
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NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3nccs3)CCCCC2)CC1
Basic Information
| ChEMBL ID | CHEMBL2113035 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YCTKHPOLBBLXSW-HSZRJFAPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
581.6
MW (Da)
3.46
ALogP
7
HBA
3
HBD
103.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 49.0 | nM | 7.31 | Inhibition of [125I]NDP-MSH (radioligand) binding to the hMC4R stably expressed ... | 15950470 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15950470 | 10.1016/j.bmcl.2005.05.017 | Melanocortin receptor 4 | 2 |
Data from ChEMBL 36 via Core Engine