Compound Detail
CHEMBL213627
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Basic Information
| ChEMBL ID | CHEMBL213627 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VTGWHEQVLMWYAW-ZEQRLZLVSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
372.5
MW (Da)
4.74
ALogP
3
HBA
2
HBD
47.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Transporter CHEMBL6184 | Ki | 7.9 | 7.9 | 12.6 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.79 | 7.79 | 16.1 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.21 | 7.09 | 62.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | Ki | = | 12.6 | nM | 7.9 | Inhibition of NET-mediated [3H]NE uptake in rat cerebral cortex | 16821783 |
| Transporter | Ki | = | 12.6 | nM | 7.9 | Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins | 24315194 |
| Sodium-dependent serotonin transporter | Ki | = | 16.1 | nM | 7.79 | Inhibition of SERT-mediated [3H]5-HT uptake in rat cerebral cortex | 16821783 |
| Sodium-dependent serotonin transporter | Ki | = | 16.1 | nM | 7.79 | Displacement of [3H]5-HT from rat cerebral cortex SERT after 10 mins | 24315194 |
| Sodium-dependent dopamine transporter | Ki | = | 62.4 | nM | 7.21 | Inhibition of DAT-mediated [3H]DA uptake in rat striatum | 16821783 |
| Sodium-dependent dopamine transporter | Ki | = | 62.4 | nM | 7.21 | Displacement of [3H]-dopamine from rat striatum DAT after 5 mins | 24315194 |
| Sodium-dependent dopamine transporter | Ki | = | 142.0 | nM | 6.85 | Inhibition of [3H]WIN-35428 binding to rat striatum DAT | 16821783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16821783 | 10.1021/jm0601699 | Sodium-dependent dopamine transporter | 2 |
| 16821783 | 10.1021/jm0601699 | Monoamine transporters; Norepinephrine & serotonin | 1 |
| 16821783 | 10.1021/jm0601699 | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 16821783 | 10.1021/jm0601699 | Monoamine transporters; serotonin & dopamine | 1 |
| 16821783 | 10.1021/jm0601699 | Norepinephrine transporter | 1 |
| 16821783 | 10.1021/jm0601699 | Sodium-dependent serotonin transporter | 1 |
| 24315194 | 10.1016/j.bmc.2013.11.017 | Transporter | 1 |
| 24315194 | 10.1016/j.bmc.2013.11.017 | Sodium-dependent serotonin transporter | 1 |
| 24315194 | 10.1016/j.bmc.2013.11.017 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine