Compound Detail
CHEMBL378046
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COc1ccccc1CCNCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CCN)CC1
Basic Information
| ChEMBL ID | CHEMBL378046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOPGXMCLYVZPNC-HHHXNRCGSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names
Molecular Properties
613.6
MW (Da)
3.45
ALogP
7
HBA
3
HBD
112.8
PSA (Ų)
0.25
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | Ki | 8.17 | 8.17 | 6.7 | 1 |
| Melanocortin receptor 5 CHEMBL4608 | Ki | 5.68 | 5.68 | 2100.0 | 1 |
| Melanocortin receptor 3 CHEMBL4644 | Ki | 5.3 | 5.3 | 5000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 390.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | Ki | = | 6.7 | nM | 8.17 | Displacement of [125I]NDP-MSH from human MC4R expressed in HEK293 cells | 16697187 |
| Melanocortin receptor 5 | Ki | = | 2100.0 | nM | 5.68 | Displacement of [125I]NDP-MSH from human MC5R expressed in HEK293 cells | 16697187 |
| Melanocortin receptor 3 | Ki | = | 5000.0 | nM | 5.3 | Displacement of [125I]NDP-MSH from human MC3R expressed in HEK293 cells | 16697187 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16697187 | 10.1016/j.bmcl.2006.04.069 | Rattus norvegicus | 1 |
| 16697187 | 10.1016/j.bmcl.2006.04.069 | Liver microsomes | 1 |
| 16697187 | 10.1016/j.bmcl.2006.04.069 | Melanocortin receptor 5 | 1 |
| 16697187 | 10.1016/j.bmcl.2006.04.069 | Melanocortin receptor 3 | 1 |
| 16697187 | 10.1016/j.bmcl.2006.04.069 | Melanocortin receptor 4 | 1 |
Data from ChEMBL 36 via Core Engine