Compound Detail
CHEMBL377539
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Basic Information
| ChEMBL ID | CHEMBL377539 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MUSFCRGEWKAWEE-BDTNDASRSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
323.5
MW (Da)
4.60
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 5.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 5.9 | 5.9 | 1260.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL313 | Ki | 5.65 | 5.65 | 2220.0 | 1 |
| Synaptic vesicular amine transporter CHEMBL4828 | Ki | 5.52 | 5.52 | 3010.0 | 1 |
| Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596 | Ki | 4.47 | 4.47 | 33600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 1260.0 | nM | 5.9 | Inhibition of [3H]DA uptake at DAT in rat striatal synaptosomes | 16905316 |
| Sodium-dependent serotonin transporter | Ki | = | 2220.0 | nM | 5.65 | Inhibition of [3H]5-HT uptake at SERT in rat hippocampal synaptosomes | 16905316 |
| Synaptic vesicular amine transporter | Ki | = | 3010.0 | nM | 5.52 | Inhibition of [3H]DTBZ binding to VMAT2 in rat synaptic vesicle membrane | 16905316 |
| Neuronal acetylcholine receptor; alpha4/beta2 | Ki | = | 33600.0 | nM | 4.47 | Inhibition of [3H]NIC binding to alpha-4-beta-2 nAChR in rat brain membrane | 16905316 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Synaptic vesicular amine transporter | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Neuronal acetylcholine receptor; alpha4/beta2 | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Sodium-dependent dopamine transporter | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Sodium-dependent serotonin transporter | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Neuronal acetylcholine receptor subunit alpha-7 | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Monoamine transporters; serotonin & dopamine | 1 |
| 16905316 | 10.1016/j.bmcl.2006.07.070 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine