Compound Detail
CHEMBL536264
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Basic Information
| ChEMBL ID | CHEMBL536264 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOHMHZQXWNJQGG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL113479 |
| Active Moiety | CHEMBL113479 |
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
373.2
MW (Da)
2.82
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.68
IC50 1 meas. best 4.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.68 | 7.68 | 21.1 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 5.63 | 5.63 | 2350.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.49 | 5.49 | 3250.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 4.96 | 4.96 | 11100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 21.1 | nM | 7.68 | Inhibition of [3H]paroxetine binding to rat serotonin transporter | 15743177 |
| Sodium-dependent serotonin transporter | Ki | = | 21.1 | nM | 7.68 | Displacement of [3H]citalopram from serotonin transporter in Sprague-Dawley rat ... | 20980153 |
| Mu-type opioid receptor | Ki | = | 2350.0 | nM | 5.63 | Inhibition of [3H]DAMGO binding to mu-opioid receptor | 15743177 |
| Sodium-dependent dopamine transporter | Ki | = | 3250.0 | nM | 5.49 | Inhibition of [3H]WIN-35428 binding to rat dopamine transporter | 15743177 |
| Sodium-dependent dopamine transporter | Ki | = | 3250.0 | nM | 5.49 | Displacement of [3H]WIN 35428 from dopamine transporter in Sprague-Dawley rat br... | 20980153 |
| Sodium-dependent dopamine transporter | IC50 | = | 11100.0 | nM | 4.96 | Inhibitory concentration against [3H]DA uptake in rat brain tissue | 15743177 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20980153 | 10.1016/j.bmc.2010.09.060 | Unchecked | 3 |
| 15743177 | 10.1021/jm0401614 | Sodium-dependent dopamine transporter | 2 |
| 15743177 | 10.1021/jm0401614 | Unchecked | 2 |
| 15743177 | 10.1021/jm0401614 | Sodium-dependent serotonin transporter | 1 |
| 15743177 | 10.1021/jm0401614 | Norepinephrine transporter | 1 |
| 15743177 | 10.1021/jm0401614 | Mu-type opioid receptor | 1 |
| 15743177 | 10.1021/jm0401614 | Monoamine transporters; serotonin & dopamine | 1 |
| 20980153 | 10.1016/j.bmc.2010.09.060 | Sodium-dependent serotonin transporter | 1 |
| 20980153 | 10.1016/j.bmc.2010.09.060 | Sodium-dependent dopamine transporter | 1 |
| 20980153 | 10.1016/j.bmc.2010.09.060 | Transporter | 1 |
Data from ChEMBL 36 via Core Engine