Compound Detail
CHEMBL256227
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Basic Information
| ChEMBL ID | CHEMBL256227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BJSPCVGBAKIYFP-MJGOQNOKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
305.5
MW (Da)
4.07
ALogP
3
HBA
0
HBD
21.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.6 | 7.6 | 25.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.41 | 5.41 | 3867.0 | 1 |
| Mu-type opioid receptor CHEMBL233 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 25.0 | nM | 7.6 | Inhibition of SERT mediated 5-hydroxytryptamine uptake | 18242987 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 3867.0 | nM | 5.41 | Inhibition of NET mediated norepinephrine uptake | 18242987 |
| Mu-type opioid receptor | IC50 | = | 7900.0 | nM | 5.1 | Binding affinity to mu opioid receptor | 18242987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18242987 | 10.1016/j.bmcl.2008.01.051 | Mu-type opioid receptor | 1 |
| 18242987 | 10.1016/j.bmcl.2008.01.051 | Sodium-dependent serotonin transporter | 1 |
| 18242987 | 10.1016/j.bmcl.2008.01.051 | Sodium-dependent noradrenaline transporter | 1 |
Data from ChEMBL 36 via Core Engine