Compound Detail
CHEMBL2112227
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COc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)NC2)cc1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL2112227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DAGLLGNBEUPRHQ-ZHEQYFEDSA-N |
| Parent Compound | CHEMBL2219730 |
| Active Moiety | CHEMBL2219730 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
4.74
ALogP
3
HBA
2
HBD
33.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rattus norvegicus CHEMBL376 | IC50 | 7.39 | 7.39 | 40.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.32 | 7.32 | 47.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
| Norepinephrine transporter CHEMBL304 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rattus norvegicus | IC50 | = | 40.5 | nM | 7.39 | Inhibition of DAT uptake was determined by measuring the [3H]DA accumulation in ... | 12747792 |
| Sodium-dependent dopamine transporter | IC50 | = | 47.5 | nM | 7.32 | Binding affinity at the dopamine transporter in rast striatum by [3H]WIN-35428 d... | 12747792 |
| Sodium-dependent serotonin transporter | IC50 | = | 1040.0 | nM | 5.98 | Binding affinity at serotonin transporter in rat striatum by [3H]citalopram disp... | 12747792 |
| Norepinephrine transporter | IC50 | = | 1110.0 | nM | 5.96 | 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 | Rattus norvegicus | 1 |
| 12747792 | 10.1021/jm020561w | Monoamine transporters; serotonin & dopamine | 1 |
| 12747792 | 10.1021/jm020561w | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 12747792 | 10.1021/jm020561w | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine