Compound Detail
CHEMBL34591
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Basic Information
| ChEMBL ID | CHEMBL34591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDANNZYWEFCOAP-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
456.0
MW (Da)
7.03
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.92 | 8.92 | 1.2 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.62 | 6.62 | 238.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 1.2 | nM | 8.92 | Affinity at rat dopamine transporter using [125I]RTI-55 displacement. | 12672246 |
| Sodium-dependent dopamine transporter | Ki | = | 1.2 | nM | 8.92 | Displacement of [125I]RTI55 from DAT in rat brain synaptosomes | 17127069 |
| Sodium-dependent serotonin transporter | Ki | = | 238.0 | nM | 6.62 | Affinity at rat serotonin transporter using [125I]RTI-55 displacement. | 12672246 |
| Sodium-dependent serotonin transporter | Ki | = | 238.0 | nM | 6.62 | Displacement of [125I]RTI55 from SERT in rat brain synaptosomes | 17127069 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12672246 | 10.1021/jm020419v | Sodium-dependent dopamine transporter | 1 |
| 12672246 | 10.1021/jm020419v | Sodium-dependent serotonin transporter | 1 |
| 12672246 | 10.1021/jm020419v | Monoamine transporters; serotonin & dopamine | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent dopamine transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Sodium-dependent serotonin transporter | 1 |
| 17127069 | 10.1016/j.bmc.2006.09.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine