Compound Detail
CHEMBL402116
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Basic Information
| ChEMBL ID | CHEMBL402116 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSJBPKOZISTQCO-HIFRSBDPSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
249.3
MW (Da)
2.64
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.86
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mu-type opioid receptor CHEMBL233 | IC50 | 7.32 | 7.115 | 48.0 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.65 | 5.65 | 2250.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 5.28 | 5.22 | 5263.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mu-type opioid receptor | IC50 | = | 48.0 | nM | 7.32 | Binding affinity to mu opioid receptor | 18242987 |
| Mu-type opioid receptor | IC50 | = | 122.0 | nM | 6.91 | Binding affinity to mu opioid receptor | 18242987 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 2250.0 | nM | 5.65 | Inhibition of NET mediated norepinephrine uptake | 18242987 |
| Sodium-dependent serotonin transporter | IC50 | = | 5263.0 | nM | 5.28 | Inhibition of SERT mediated 5-hydroxytryptamine uptake | 18242987 |
| Sodium-dependent serotonin transporter | IC50 | = | 6922.0 | nM | 5.16 | Inhibition of SERT mediated 5-hydroxytryptamine uptake | 18242987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18242987 | 10.1016/j.bmcl.2008.01.051 | Mu-type opioid receptor | 2 |
| 18242987 | 10.1016/j.bmcl.2008.01.051 | Sodium-dependent serotonin transporter | 2 |
| 18242987 | 10.1016/j.bmcl.2008.01.051 | Sodium-dependent noradrenaline transporter | 2 |
| 18242987 | 10.1016/j.bmcl.2008.01.051 | Liver microsomes | 2 |
| 18242987 | 10.1016/j.bmcl.2008.01.051 | Liver | 2 |
Data from ChEMBL 36 via Core Engine