Compound Detail
CHEMBL213287
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Basic Information
| ChEMBL ID | CHEMBL213287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SDLVJPBOBLQFEW-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
13
Publications
0
Known Names
Molecular Properties
300.8
MW (Da)
3.53
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.27
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.27 | 8.27 | 5.4 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.66 | 7.66 | 22.0 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.89 | 5.89 | 1300.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | - | - | Canis lupus familiaris |
| T1/2 | - | - | Rattus norvegicus |
| T1/2 | 2.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 5.4 | nM | 8.27 | Inhibition of [3H]5-HT reuptake at 5HT transporter in HEK293 cells | 16750363 |
| Sodium-dependent serotonin transporter | IC50 | = | 5.4 | nM | 8.27 | Inhibition of [3H]5-HT uptake at 5HT transporter expressed in HEK293 cells | 16750359 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 22.0 | nM | 7.66 | Inhibition of [3H]NA reuptake at NA transporter in HEK293 cells | 16750363 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 22.0 | nM | 7.66 | Inhibition of [3H]NA uptake at NA transporter expressed in HEK293 cells | 16750359 |
| Sodium-dependent dopamine transporter | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of [3H]DA reuptake at DA transporter in HEK293 cells | 16750363 |
| Sodium-dependent dopamine transporter | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of DA transporter expressed in HEK293 cells | 16750359 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Liver microsomes | 2 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 2C19 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 2C9 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 1A2 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 3A4 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Cytochrome P450 2D6 | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Canis familiaris | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Sodium-dependent dopamine transporter | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Sodium-dependent noradrenaline transporter | 1 |
| 16750363 | 10.1016/j.bmcl.2006.05.049 | Sodium-dependent serotonin transporter | 1 |
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Sodium-dependent dopamine transporter | 1 |
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Sodium-dependent noradrenaline transporter | 1 |
| 16750359 | 10.1016/j.bmcl.2006.05.051 | Sodium-dependent serotonin transporter | 1 |
Data from ChEMBL 36 via Core Engine