Compound Detail
CHEMBL519819
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Basic Information
| ChEMBL ID | CHEMBL519819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZXPKSLKLWOLEJ-BJUDXGSMSA-N |
| Parent Compound | CHEMBL2068780 |
| Active Moiety | CHEMBL2068780 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
446.3
MW (Da)
4.77
ALogP
2
HBA
1
HBD
28.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.67 | 6.125 | 213.0 | 2 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.95 | 5.95 | 1120.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.94 | 5.94 | 1155.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 5.74 | 5.74 | 1810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | Ki | = | 213.0 | nM | 6.67 | Displacement of [3H]citalopram from human SERT expressed in HEK293 cells | 18487050 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1120.0 | nM | 5.95 | Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane | 18487050 |
| Sodium-dependent dopamine transporter | Ki | = | 1155.0 | nM | 5.94 | Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells | 18487050 |
| Sodium-dependent noradrenaline transporter | Ki | = | 1810.0 | nM | 5.74 | Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells | 18487050 |
| Sodium-dependent serotonin transporter | Ki | = | 2660.0 | nM | 5.58 | Displacement of [3H]paroxetine from human SERT expressed in HEK293 cells | 18487050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18487050 | 10.1016/j.bmc.2008.05.006 | Sodium-dependent serotonin transporter | 2 |
| 18487050 | 10.1016/j.bmc.2008.05.006 | 5-hydroxytryptamine receptor 1A | 1 |
| 18487050 | 10.1016/j.bmc.2008.05.006 | Sodium-dependent noradrenaline transporter | 1 |
| 18487050 | 10.1016/j.bmc.2008.05.006 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine