Compound Detail
CHEMBL2093958
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Basic Information
| ChEMBL ID | CHEMBL2093958 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNSNAOXTBUHNKX-IODNYQNNSA-N |
| Parent Compound | CHEMBL2110006 |
| Active Moiety | CHEMBL2110006 |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
247.3
MW (Da)
2.48
ALogP
3
HBA
1
HBD
38.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.57 | 6.385 | 27.0 | 4 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.54 | 5.985 | 290.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 27.0 | nM | 7.57 | Inhibition of [3H]dopamine uptake in HEK293 cells expressing human dopamine tran... | 15828826 |
| Sodium-dependent dopamine transporter | IC50 | = | 230.0 | nM | 6.64 | Displacement of [125I]-RTI-55 from Dopamine transporter expressed in HEK293 cell... | 15828826 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 290.0 | nM | 6.54 | Inhibition of [3H]norepinephrine uptake in HEK293 cells expressing human norepin... | 15828826 |
| Sodium-dependent dopamine transporter | IC50 | = | 1730.0 | nM | 5.76 | Inhibition of [3H]dopamine uptake in HEK293 cells expressing human dopamine tran... | 15828826 |
| Sodium-dependent dopamine transporter | IC50 | = | 2700.0 | nM | 5.57 | Displacement of [125I]-RTI-55 from Dopamine transporter expressed in HEK293 cell... | 15828826 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 3700.0 | nM | 5.43 | Displacement of [125I]RTI-55 from human Norepinephrine transporter expressed in ... | 15828826 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828826 | 10.1021/jm0490989 | Sodium-dependent dopamine transporter | 4 |
| 15828826 | 10.1021/jm0490989 | Sodium-dependent noradrenaline transporter | 4 |
| 15828826 | 10.1021/jm0490989 | Sodium-dependent serotonin transporter | 4 |
Data from ChEMBL 36 via Core Engine