Compound Detail
CHEMBL2448057
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Basic Information
| ChEMBL ID | CHEMBL2448057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYMMYIPOWNNPDI-UHFFFAOYSA-N |
| Parent Compound | CHEMBL368137 |
| Active Moiety | CHEMBL368137 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
391.3
MW (Da)
4.18
ALogP
3
HBA
1
HBD
26.7
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dopamine receptor CHEMBL2093868 | IC50 | 8.55 | 8.235 | 2.8 | 2 |
| Norepinephrine transporter CHEMBL304 | IC50 | 8.09 | 8.045 | 8.2 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 6.68 | 6.45 | 210.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dopamine receptor | IC50 | = | 2.8 | nM | 8.55 | Effect on synaptosomal uptake inhibition of Dopamine receptor | 6134833 |
| Norepinephrine transporter | IC50 | = | 8.2 | nM | 8.09 | Effect on synaptosomal uptake inhibition of Noradrenaline (NA) | 6134833 |
| Norepinephrine transporter | IC50 | = | 10.0 | nM | 8.0 | Effect on synaptosomal uptake inhibition of Noradrenaline (NA) | 6134833 |
| Dopamine receptor | IC50 | = | 12.0 | nM | 7.92 | Effect on synaptosomal uptake inhibition of Dopamine receptor | 6134833 |
| Sodium-dependent serotonin transporter | IC50 | = | 210.0 | nM | 6.68 | Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT) | 6134833 |
| Sodium-dependent serotonin transporter | IC50 | = | 600.0 | nM | 6.22 | Effect on synaptosomal uptake inhibition of 5-hydroxytryptamine (5-HT) | 6134833 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6134833 | 10.1021/jm00361a002 | Mus musculus | 2 |
| 6134833 | 10.1021/jm00361a002 | Dopamine receptor | 2 |
| 6134833 | 10.1021/jm00361a002 | Norepinephrine transporter | 2 |
| 6134833 | 10.1021/jm00361a002 | Sodium-dependent serotonin transporter | 2 |
Data from ChEMBL 36 via Core Engine