Compound Detail
CHEMBL2113649
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Basic Information
| ChEMBL ID | CHEMBL2113649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SPTMOFIPJMIUBM-KOQKOIQBSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
461.3
MW (Da)
4.60
ALogP
3
HBA
0
HBD
29.5
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Norepinephrine transporter CHEMBL304 | Ki | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 42.0 | nM | 7.38 | Displacement of [3H]GBR-12935 from dopamine transporter (DAT) in rat brain membr... | 9135033 |
| Sodium-dependent serotonin transporter | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]- paroxetine from serotonin transporter (5-HTT) in rat brain... | 9135033 |
| Norepinephrine transporter | Ki | = | 600.0 | nM | 6.22 | Displacement of [3H]nisoxetine from norepinephrine transporter (NET) in rat brai... | 9135033 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9135033 | 10.1021/jm960795d | Sodium-dependent dopamine transporter | 1 |
| 9135033 | 10.1021/jm960795d | Sodium-dependent serotonin transporter | 1 |
| 9135033 | 10.1021/jm960795d | Norepinephrine transporter | 1 |
| 9135033 | 10.1021/jm960795d | Monoamine transporters; serotonin & dopamine | 1 |
| 9135033 | 10.1021/jm960795d | Monoamine transporters; Norepininephrine & dopamine | 1 |
Data from ChEMBL 36 via Core Engine