Compound Detail
CHEMBL2112225
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O=C(O)C(=O)O.c1ccc(C(c2ccccc2)[C@H]2CC[C@@H](NCc3c[nH]c4ccccc34)CN2)cc1
Basic Information
| ChEMBL ID | CHEMBL2112225 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQVTYMVIRCHCHG-MIPPOABVSA-N |
| Parent Compound | CHEMBL2219729 |
| Active Moiety | CHEMBL2219729 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
395.6
MW (Da)
5.21
ALogP
2
HBA
3
HBD
39.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 6.08 | 6.08 | 834.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.52 | 5.52 | 3010.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.42 | 5.42 | 3790.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 834.0 | nM | 6.08 | Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 d... | 12747792 |
| Sodium-dependent serotonin transporter | IC50 | = | 3010.0 | nM | 5.52 | Binding affinity at serotonin transporter in rat striatum by [3H]citalopram disp... | 12747792 |
| Norepinephrine transporter | IC50 | = | 3790.0 | nM | 5.42 | Binding affinity at the norepinephrine transporter in rat striatum by [3H]nisoxe... | 12747792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12747792 | 10.1021/jm020561w | Sodium-dependent dopamine transporter | 1 |
| 12747792 | 10.1021/jm020561w | Sodium-dependent serotonin transporter | 1 |
| 12747792 | 10.1021/jm020561w | Norepinephrine transporter | 1 |
| 12747792 | 10.1021/jm020561w | Monoamine transporters; serotonin & dopamine | 1 |
| 12747792 | 10.1021/jm020561w | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine