Compound Detail
CHEMBL145942
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Basic Information
| ChEMBL ID | CHEMBL145942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RJIJZYPZGVMUQS-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
4.75
ALogP
4
HBA
1
HBD
35.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.76
Ki 2 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.76 | 7.76 | 17.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.06 | 6.06 | 872.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.05 | 6.05 | 894.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 15.0 | nM | 7.82 | Binding affinity against dopamine transporter labelled with [125I]- RTI-55 in ra... | 10585212 |
| Sodium-dependent dopamine transporter | IC50 | = | 17.4 | nM | 7.76 | Reuptake inhibition of [3H]-labeled dopamine (DA) in rat. | 10585212 |
| Sodium-dependent serotonin transporter | IC50 | = | 872.0 | nM | 6.06 | Reuptake inhibition of [3H]-5-HT (5-HT) in rat. | 10585212 |
| Sodium-dependent serotonin transporter | Ki | = | 894.0 | nM | 6.05 | Binding affinity against Serotonin transporter (SERT) labelled with [125I]RTI-55... | 10585212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine