Compound Detail
CHEMBL43124
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Basic Information
| ChEMBL ID | CHEMBL43124 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUPURMVBOPJGOE-NSCUHMNNSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
5.41
ALogP
4
HBA
0
HBD
24.9
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.01
Ki 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.82 | 7.82 | 15.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.05 | 7.05 | 90.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.41 | 6.41 | 392.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 9.8 | nM | 8.01 | Reuptake inhibition of [3H]-labeled dopamine (DA) in rat. | 10585212 |
| Sodium-dependent dopamine transporter | Ki | = | 15.1 | nM | 7.82 | Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra... | 10585212 |
| Sodium-dependent serotonin transporter | Ki | = | 90.0 | nM | 7.05 | Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55... | 10585212 |
| Sodium-dependent serotonin transporter | IC50 | = | 392.0 | nM | 6.41 | Reuptake inhibition of [3H]-5-HT (5-HT) in rat. | 10585212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11931612 | 10.1021/jm011007+ | Sodium-dependent dopamine transporter | 2 |
| 10585212 | 10.1021/jm990291q | Sodium-dependent dopamine transporter | 2 |
| 10585212 | 10.1021/jm990291q | Sodium-dependent serotonin transporter | 2 |
| 10585212 | 10.1021/jm990291q | Monoamine transporters; serotonin & dopamine | 2 |
| 11931612 | 10.1021/jm011007+ | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine