Compound Detail
CHEMBL127323
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Basic Information
| ChEMBL ID | CHEMBL127323 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMITZEMDDZVHBZ-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
307.8
MW (Da)
3.39
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
IC50 4 meas. best 9.09
Ki 2 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 9.09 | 9.09 | 0.8 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.98 | 7.71 | 10.5 | 2 |
| Norepinephrine transporter CHEMBL304 | IC50 | 7.44 | 7.44 | 36.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 0.81 | nM | 9.09 | Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5... | 7830281 |
| Unchecked | IC50 | = | 0.82 | nM | 9.09 | Binding affinity of compound towards dopamine transporter determined using [3H]W... | 15828814 |
| Sodium-dependent serotonin transporter | IC50 | = | 10.5 | nM | 7.98 | Binding affinity at the Serotonin transporter in rat midbrain by inhibition of 0... | 7830281 |
| Unchecked | Ki | = | 10.5 | nM | 7.98 | Binding affinity towards serotonin transporter determined using [3H]paroxetine a... | 15828814 |
| Norepinephrine transporter | IC50 | = | 36.2 | nM | 7.44 | Binding affinity at the Norepinephrine transporter in rat frontal cortex by inhi... | 7830281 |
| Unchecked | Ki | = | 36.2 | nM | 7.44 | Binding affinity towards norepinephrine transporter determined using [3H]nisoxet... | 15828814 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15828814 | 10.1021/jm040185a | Unchecked | 3 |
| 7830281 | 10.1021/jm00002a020 | Sodium-dependent dopamine transporter | 1 |
| 7830281 | 10.1021/jm00002a020 | Norepinephrine transporter | 1 |
| 7830281 | 10.1021/jm00002a020 | Sodium-dependent serotonin transporter | 1 |
| 7830281 | 10.1021/jm00002a020 | Monoamine transporters; Norepininephrine & dopamine | 1 |
| 7830281 | 10.1021/jm00002a020 | Monoamine transporters; serotonin & dopamine | 1 |
Data from ChEMBL 36 via Core Engine