Compound Detail
CHEMBL348588
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Basic Information
| ChEMBL ID | CHEMBL348588 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCIKQJBVUNUXLW-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
174.2
MW (Da)
1.93
ALogP
1
HBA
2
HBD
27.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.65
Kd 1 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL313 | EC50 | 7.65 | 7.65 | 22.4 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | EC50 | 7.29 | 7.29 | 50.7 | 1 |
| Sodium-dependent dopamine transporter CHEMBL338 | EC50 | 6.49 | 6.49 | 321.0 | 1 |
| Norepinephrine transporter CHEMBL304 | EC50 | 6.13 | 6.13 | 733.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL323 | Kd | 5.97 | 5.97 | 1071.5 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | EC50 | = | 22.4 | nM | 7.65 | Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT r... | 25193229 |
| 5-hydroxytryptamine receptor 2A | EC50 | = | 50.7 | nM | 7.29 | Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobili... | 25193229 |
| Sodium-dependent dopamine transporter | EC50 | = | 321.0 | nM | 6.49 | Induction of DAT-mediated dopamine release in rat brain synaptosomes by [3H]DA r... | 25193229 |
| Norepinephrine transporter | EC50 | = | 733.0 | nM | 6.13 | Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3... | 25193229 |
| 5-hydroxytryptamine receptor 2B | Kd | = | 1071.52 | nM | 5.97 | The binding affinity to 5-hydroxytryptamine 2B receptor of rat fundus | 7086824 |
| 5-hydroxytryptamine receptor 1A | EC50 | = | 5100.0 | nM | 5.29 | PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serot... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25193229 | 10.1016/j.bmcl.2014.07.062 | 5-hydroxytryptamine receptor 2A | 2 |
| 7086824 | 10.1021/jm00343a013 | 5-hydroxytryptamine receptor 2B | 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 |
| 29120642 | 10.1021/acs.jnatprod.7b00681 | Acetylcholinesterase | 1 |
Data from ChEMBL 36 via Core Engine