Compound Detail
CHEMBL3963971
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Basic Information
| ChEMBL ID | CHEMBL3963971 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLHJXESMOGGFAI-BSKOKIOFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
161.2
MW (Da)
2.44
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.77 | 6.77 | 170.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | EC50 | 6.52 | 6.52 | 304.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | EC50 | 6.18 | 6.18 | 663.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 170.0 | nM | 6.77 | Activity at NET in rat synaptosomes obtained from whole brain minus striatum and... | - |
| Sodium-dependent dopamine transporter | EC50 | = | 304.0 | nM | 6.52 | Activity at DAT in rat synaptosomes obtained from striatum assessed as release o... | - |
| Sodium-dependent serotonin transporter | EC50 | = | 663.0 | nM | 6.18 | Activity at SERT in rat synaptosomes obtained from whole brain minus striatum an... | - |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 1600.0 | nM | 5.8 | Agonist activity at human 5-HT2A receptor expressed in HEK293 cells assessed as ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C6MD00245E | Sodium-dependent dopamine transporter | 1 |
| - | 10.1039/C6MD00245E | Sodium-dependent serotonin transporter | 1 |
| - | 10.1039/C6MD00245E | Unchecked | 1 |
| - | 10.1039/C6MD00245E | 5-hydroxytryptamine receptor 2A | 1 |
| - | 10.1039/C6MD00245E | 5-hydroxytryptamine receptor 2C | 1 |
| - | 10.1039/C6MD00245E | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine