Compound Detail
CHEMBL337825
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Basic Information
| ChEMBL ID | CHEMBL337825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOCGEKMEZOPDFP-UHFFFAOYSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
190.2
MW (Da)
1.68
ALogP
2
HBA
2
HBD
51.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.27
IC50 4 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | EC50 | 7.27 | 7.27 | 53.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | EC50 | 6.95 | 6.95 | 113.0 | 1 |
| Norepinephrine transporter CHEMBL304 | EC50 | 6.33 | 6.33 | 465.0 | 1 |
| Serotonin (5-HT) receptor CHEMBL2094123 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 5.61 | 5.61 | 2443.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | EC50 | = | 53.8 | nM | 7.27 | Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT r... | 25193229 |
| Sodium-dependent dopamine transporter | EC50 | = | 113.0 | nM | 6.95 | Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA r... | 25193229 |
| Norepinephrine transporter | EC50 | = | 465.0 | nM | 6.33 | Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3... | 25193229 |
| Serotonin (5-HT) receptor | IC50 | = | 630.0 | nM | 6.2 | Evaluated for inhibition of specific [3H]5-HT receptor binding in rat cortex. | 6581313 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 2443.0 | nM | 5.61 | Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobili... | 25193229 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17201412 | 10.1021/jm060414o | Unchecked | 3 |
| 17201412 | 10.1021/jm060414o | Hippocampus | 2 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | 5-hydroxytryptamine receptor 2A | 2 |
| 27765507 | 10.1016/j.bmcl.2016.10.004 | Escherichia coli | 2 |
| 6581313 | 10.1021/jm00367a008 | Serotonin (5-HT) receptor | 1 |
| 17201412 | 10.1021/jm060414o | Voltage-gated potassium channel | 1 |
| 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 |
| 25193229 | 10.1016/j.bmcl.2014.07.062 | Norepinephrine transporter | 1 |
| 27765507 | 10.1016/j.bmcl.2016.10.004 | Bacillus subtilis | 1 |
| 27765507 | 10.1016/j.bmcl.2016.10.004 | Acinetobacter baumannii | 1 |
| 27765507 | 10.1016/j.bmcl.2016.10.004 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine