Compound Detail
CHEMBL1214060
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Basic Information
| ChEMBL ID | CHEMBL1214060 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZWRXMFAFBSAJC-OWANBTPYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
331.4
MW (Da)
3.63
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.57
IC50 1 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 8.62 | 8.62 | 2.4 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.57 | 8.57 | 2.7 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.83 | 6.83 | 147.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.58 | 6.58 | 265.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 2.4 | nM | 8.62 | Inhibition of DAT | 21146989 |
| Sodium-dependent dopamine transporter | Ki | = | 2.7 | nM | 8.57 | Displacement of [125I]RTI55 from human DAT | 20597489 |
| Sodium-dependent serotonin transporter | Ki | = | 147.0 | nM | 6.83 | Displacement of [3H](R,S)-citalopram HBr from human SERT | 20597489 |
| Sodium-dependent noradrenaline transporter | Ki | = | 265.0 | nM | 6.58 | Displacement of [3H]nisoxetine from human NET | 20597489 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20597489 | 10.1021/jm100269c | Unchecked | 2 |
| 20597489 | 10.1021/jm100269c | Sodium-dependent dopamine transporter | 1 |
| 20597489 | 10.1021/jm100269c | Sodium-dependent serotonin transporter | 1 |
| 20597489 | 10.1021/jm100269c | Sodium-dependent noradrenaline transporter | 1 |
| 21146989 | 10.1016/j.bmcl.2010.11.075 | Sodium-dependent dopamine transporter | 1 |
| 21146989 | 10.1016/j.bmcl.2010.11.075 | Sodium-dependent noradrenaline transporter | 1 |
| 21146989 | 10.1016/j.bmcl.2010.11.075 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine