Compound Detail
CHEMBL218082
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Basic Information
| ChEMBL ID | CHEMBL218082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HNVGNUVAMRLMSG-JYVUQVBGSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
338.2
MW (Da)
3.19
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.38
IC50 3 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 9.38 | 9.38 | 0.4 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 9.02 | 9.02 | 1.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 8.46 | 8.46 | 3.5 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 8.39 | 8.39 | 4.1 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.97 | 7.97 | 10.6 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.43 | 7.43 | 37.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 0.42 | nM | 9.38 | Displacement of [3H]WIN-35428 from DAT in rat striatal membrane | 17064081 |
| Sodium-dependent serotonin transporter | Ki | = | 0.96 | nM | 9.02 | Displacement of [3H]paroxetine from 5HTT | 15566309 |
| Sodium-dependent dopamine transporter | IC50 | = | 1.7 | nM | 8.77 | Displacement of [3H]WIN-35428 from DAT | 15566309 |
| Sodium-dependent dopamine transporter | Ki | = | 3.5 | nM | 8.46 | Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radiolig... | 21458259 |
| Sodium-dependent serotonin transporter | Ki | = | 4.1 | nM | 8.39 | Displacement of [3H]citaloporam from SERT in rat brain | 17064081 |
| Sodium-dependent serotonin transporter | IC50 | = | 10.6 | nM | 7.97 | Displacement of [3H]paroxetine from 5HTT | 15566309 |
| Sodium-dependent noradrenaline transporter | Ki | = | 23.0 | nM | 7.64 | Displacement of [3H]nisoxetine from NET | 15566309 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 37.4 | nM | 7.43 | Displacement of [3H]nisoxetine from NET | 15566309 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566309 | 10.1021/jm0401311 | Mus musculus | 24 |
| 15566309 | 10.1021/jm0401311 | Rattus norvegicus | 4 |
| 15566309 | 10.1021/jm0401311 | Sodium-dependent noradrenaline transporter | 2 |
| 15566309 | 10.1021/jm0401311 | Sodium-dependent serotonin transporter | 2 |
| 17064081 | 10.1021/jm0603973 | Sodium-dependent serotonin transporter | 1 |
| 17064081 | 10.1021/jm0603973 | Sodium-dependent dopamine transporter | 1 |
| 15566309 | 10.1021/jm0401311 | Sodium-dependent dopamine transporter | 1 |
| 21458259 | 10.1016/j.bmcl.2011.03.051 | Sodium-dependent dopamine transporter | 1 |
Data from ChEMBL 36 via Core Engine