Compound Detail
CHEMBL21213
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Basic Information
| ChEMBL ID | CHEMBL21213 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEGLRXUOVKIQDG-FPSALIRRSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
419.5
MW (Da)
5.20
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.54
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 9.34 | 8.865 | 0.5 | 2 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.73 | 5.73 | 1880.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.44 | 5.44 | 3600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 0.46 | nM | 9.34 | Binding affinity towards dopamine transporter in rat striatum using [3H]WIN-35 4... | 12646032 |
| Sodium-dependent dopamine transporter | IC50 | = | 4.05 | nM | 8.39 | Inhibition of uptake from dopamine transporter in rat striatum using [3H]DA as r... | 12646032 |
| Norepinephrine transporter | IC50 | = | 1880.0 | nM | 5.73 | Binding affinity towards norepinephrine transporter in rat striatum using [3H]ni... | 12646032 |
| Sodium-dependent serotonin transporter | IC50 | = | 3600.0 | nM | 5.44 | Binding affinity towards serotonin transporter in rat striatum using [3H]citalop... | 12646032 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12646032 | 10.1021/jm020275k | Sodium-dependent dopamine transporter | 2 |
| 12646032 | 10.1021/jm020275k | Sodium-dependent serotonin transporter | 1 |
| 12646032 | 10.1021/jm020275k | Norepinephrine transporter | 1 |
| 12646032 | 10.1021/jm020275k | Monoamine transporters; serotonin & dopamine | 1 |
| 12646032 | 10.1021/jm020275k | Monoamine transporters; Norepinephrine & dopamine | 1 |
| 12646032 | 10.1021/jm020275k | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine