Compound Detail
CHEMBL3093268
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Basic Information
| ChEMBL ID | CHEMBL3093268 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPLJHNLLDGQNDU-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
300.8
MW (Da)
3.70
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL338 | Ki | 9.89 | 9.89 | 0.1 | 1 |
| Sigma non-opioid intracellular receptor 1 CHEMBL3602 | Ki | 9.82 | 9.82 | 0.1 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.25 | 6.2233 | 56.3 | 3 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.17 | 7.17 | 67.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL322 | Ki | 6.32 | 6.32 | 484.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | Ki | = | 0.13 | nM | 9.89 | Displacement of [3H]WIN 35428 from dopamine transporter in rat striatum after 12... | 24211020 |
| Sigma non-opioid intracellular receptor 1 | Ki | = | 0.15 | nM | 9.82 | Displacement of [3H](+)-pentazocine from sigma1 receptor in rat brain after 120 ... | 24211020 |
| Unchecked | Ki | = | 56.32 | nM | 7.25 | Displacement of [3H]di-o-tolylguanidine from sigma2 receptor in rat brain after ... | 24211020 |
| D(2) dopamine receptor | Ki | = | 67.0 | nM | 7.17 | Displacement of [3H](-)-sulpiride from dopamine D2 receptor in rat brain after 1... | 24211020 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 484.0 | nM | 6.32 | Displacement of [3H]ketanserin from 5-HT2 receptor in rat brain after 120 mins b... | 24211020 |
| Unchecked | Ki | = | 790.0 | nM | 6.1 | Displacement of [3H]nisoxetine from norepinephrine transporter in rat cerebral c... | 24211020 |
| Unchecked | Ki | = | 4830.0 | nM | 5.32 | Binding affinity to rat opioid receptor after 120 mins by radioligand displaceme... | 24211020 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24211020 | 10.1016/j.bmcl.2013.09.038 | Unchecked | 6 |
| 24211020 | 10.1016/j.bmcl.2013.09.038 | Sodium-dependent serotonin transporter | 1 |
| 24211020 | 10.1016/j.bmcl.2013.09.038 | D(2) dopamine receptor | 1 |
| 24211020 | 10.1016/j.bmcl.2013.09.038 | 5-hydroxytryptamine receptor 2A | 1 |
| 24211020 | 10.1016/j.bmcl.2013.09.038 | Sodium-dependent dopamine transporter | 1 |
| 24211020 | 10.1016/j.bmcl.2013.09.038 | Sigma non-opioid intracellular receptor 1 | 1 |
Data from ChEMBL 36 via Core Engine