Compound Detail
CHEMBL545201
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL545201 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKMYNZNMMGBUIR-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1193739 |
| Active Moiety | CHEMBL1193739 |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
306.2
MW (Da)
5.18
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.82
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Norepinephrine transporter CHEMBL304 | IC50 | 9.49 | 8.4 | 0.3 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | IC50 | 8.82 | 8.015 | 1.5 | 2 |
| Sodium-dependent serotonin transporter CHEMBL313 | IC50 | 8.8 | 8.72 | 1.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Norepinephrine transporter | IC50 | = | 0.32 | nM | 9.49 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 1.5 | nM | 8.82 | Inhibition of dopamine uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent serotonin transporter | IC50 | = | 1.6 | nM | 8.8 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent serotonin transporter | IC50 | = | 2.3 | nM | 8.64 | Inhibition of 5-HT uptake in rat synaptosomal fraction | 2999402 |
| Norepinephrine transporter | IC50 | = | 49.0 | nM | 7.31 | Inhibition of noradrenaline uptake in rat synaptosomal fraction | 2999402 |
| Sodium-dependent dopamine transporter | IC50 | = | 62.0 | nM | 7.21 | Inhibition of dopamine uptake in rat synaptosomal fraction | 2999402 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent serotonin transporter | 4 |
| 2999402 | 10.1021/jm00150a012 | Mus musculus | 2 |
| 2999402 | 10.1021/jm00150a012 | Sodium-dependent dopamine transporter | 2 |
| 2999402 | 10.1021/jm00150a012 | Norepinephrine transporter | 2 |
Data from ChEMBL 36 via Core Engine