Compound Detail
CHEMBL54134
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Basic Information
| ChEMBL ID | CHEMBL54134 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJQISAOWJXQDPU-OJERSXHUSA-N |
| Parent Compound | CHEMBL1179011 |
| Active Moiety | CHEMBL1179011 |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
302.2
MW (Da)
3.39
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.57
Ki 2 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dopamine receptor CHEMBL2093868 | IC50 | 8.57 | 8.425 | 2.7 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 8.32 | 8.32 | 4.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.18 | 6.18 | 667.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dopamine receptor | IC50 | = | 2.67 | nM | 8.57 | Potency of inhibiting 10 pM [125I]-RTI-55 binding to dopamine receptor in rat st... | 15026075 |
| Sodium-dependent dopamine transporter | Ki | = | 4.76 | nM | 8.32 | Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum | 17489581 |
| Dopamine receptor | IC50 | = | 5.3 | nM | 8.28 | Potency of inhibiting [3H]WIN-35428 binding to dopamine receptor in rat striatal... | 15026075 |
| Sodium-dependent dopamine transporter | IC50 | = | 7.0 | nM | 8.15 | Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum | 17489581 |
| Sodium-dependent serotonin transporter | Ki | = | 667.0 | nM | 6.18 | Displacement of [3H]citalopram from 5HTT in Sprague-Dawley rat cerebrum | 17489581 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15026075 | 10.1016/j.bmcl.2003.12.097 | Dopamine receptor | 2 |
| 17489581 | 10.1021/jm061354p | Sodium-dependent dopamine transporter | 2 |
| 15026075 | 10.1016/j.bmcl.2003.12.097 | Unchecked | 1 |
| 17489581 | 10.1021/jm061354p | Sodium-dependent serotonin transporter | 1 |
| 17489581 | 10.1021/jm061354p | Norepinephrine transporter | 1 |
| 17489581 | 10.1021/jm061354p | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine