Compound Detail
CHEMBL226227
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Cc1cccc(-c2ccccc2)c1CCCN1CCN(CC(c2ccc(F)cc2)N2CCN(C(C)C)CC2)CC1
Basic Information
| ChEMBL ID | CHEMBL226227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBXYADWMJLOTTL-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
542.8
MW (Da)
6.12
ALogP
4
HBA
0
HBD
13.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Melanocortin receptor 4 CHEMBL259 | IC50 | 7.61 | 7.61 | 24.3 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.62 | 5.62 | 2400.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.3 | 5.3 | 4960.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Melanocortin receptor 4 | IC50 | = | 24.3 | nM | 7.61 | Displacement of [125I]Nle4-D-Phe7-alpha-MSH from human MC4 receptor expressed in... | 17234422 |
| Norepinephrine transporter | IC50 | = | 2400.0 | nM | 5.62 | Displacement of [3H]nisoxetine from NET in rat cortical membranes | 17234422 |
| Sodium-dependent serotonin transporter | IC50 | = | 4960.0 | nM | 5.3 | Displacement of [3H]paroxatine from SET in rat cortical membranes | 17234422 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17234422 | 10.1016/j.bmc.2006.12.039 | Melanocortin receptor 4 | 1 |
| 17234422 | 10.1016/j.bmc.2006.12.039 | Sodium-dependent serotonin transporter | 1 |
| 17234422 | 10.1016/j.bmc.2006.12.039 | Norepinephrine transporter | 1 |
| 17234422 | 10.1016/j.bmc.2006.12.039 | Adrenergic receptor alpha-1 | 1 |
| 17234422 | 10.1016/j.bmc.2006.12.039 | D(2) dopamine receptor | 1 |
| 17234422 | 10.1016/j.bmc.2006.12.039 | Histamine H1 receptor | 1 |
| 17234422 | 10.1016/j.bmc.2006.12.039 | Mu-type opioid receptor | 1 |
| 17234422 | 10.1016/j.bmc.2006.12.039 | Delta-type opioid receptor | 1 |
Data from ChEMBL 36 via Core Engine