Compound Detail
CHEMBL164297
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Basic Information
| ChEMBL ID | CHEMBL164297 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XBTOAXDXEWFSSU-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
5.44
ALogP
4
HBA
0
HBD
28.6
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.8
Ki 2 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 7.8 | 7.0 | 16.0 | 3 |
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.79 | 7.79 | 16.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.31 | 6.31 | 485.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 6.31 | 6.31 | 485.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 16.0 | nM | 7.8 | Binding affinity at the dopamine transporter using [125I]RTI-55 in rat caudate m... | 9057857 |
| Sodium-dependent dopamine transporter | Ki | = | 16.1 | nM | 7.79 | Displacement of [125I]RTI55 from DAT in rat brain synaptosomes | 17127069 |
| Sodium-dependent dopamine transporter | IC50 | = | 74.0 | nM | 7.13 | Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]dop... | 9057857 |
| Sodium-dependent serotonin transporter | IC50 | = | 485.0 | nM | 6.31 | Binding affinity at the serotonin transporter using [125I]RTI-55 in rat caudate ... | 9057857 |
| Sodium-dependent serotonin transporter | Ki | = | 485.0 | nM | 6.31 | Displacement of [125I]RTI55 from SERT in rat brain synaptosomes | 17127069 |
| Sodium-dependent dopamine transporter | IC50 | = | 851.0 | nM | 6.07 | Reuptake inhibition at the dopamine transporter labeled with radioligand [3H]-5-... | 9057857 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9057857 | 10.1021/jm9606599 | Sodium-dependent dopamine transporter | 4 |
| 9057857 | 10.1021/jm9606599 | Monoamine transporters; serotonin & dopamine | 2 |
| 9057857 | 10.1021/jm9606599 | Sodium-dependent serotonin transporter | 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