Compound Detail
CHEMBL3330646
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Basic Information
| ChEMBL ID | CHEMBL3330646 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXUMUPVQYAFTLF-SNVBAGLBSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
188.3
MW (Da)
2.45
ALogP
1
HBA
2
HBD
41.8
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | EC50 | 7.46 | 7.315 | 34.7 | 2 |
| Sodium-dependent dopamine transporter CHEMBL338 | EC50 | 7.24 | 6.645 | 57.6 | 2 |
| Norepinephrine transporter CHEMBL304 | EC50 | 6.23 | 6.23 | 592.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 5.9 | 5.9 | 1250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | EC50 | = | 34.7 | nM | 7.46 | Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT r... | 25193229 |
| Sodium-dependent dopamine transporter | EC50 | = | 57.6 | nM | 7.24 | Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA r... | 25193229 |
| Sodium-dependent serotonin transporter | EC50 | = | 68.0 | nM | 7.17 | Activity at SERT in rat synaptosomes assessed as release of [3H]HT after 5 mins ... | 28244748 |
| Norepinephrine transporter | EC50 | = | 592.0 | nM | 6.23 | Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3... | 25193229 |
| Sodium-dependent dopamine transporter | EC50 | = | 900.0 | nM | 6.05 | Activity at DAT in rat synaptosomes assessed as release of [3H]DA after 5 mins b... | 28244748 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 1250.0 | nM | 5.9 | Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobili... | 25193229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Rattus norvegicus | 5 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | Norepinephrine transporter | 2 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | 5-hydroxytryptamine receptor 2A | 2 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | Sodium-dependent dopamine transporter | 1 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | Sodium-dependent serotonin transporter | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Sodium-dependent serotonin transporter | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Sodium-dependent dopamine transporter | 1 |
| 28244748 | 10.1021/acs.jmedchem.7b00085 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine