Compound Detail
CHEMBL1643518
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Basic Information
| ChEMBL ID | CHEMBL1643518 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNSMQTHLCZBNAH-LBPRGKRZSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names
Molecular Properties
307.2
MW (Da)
4.28
ALogP
2
HBA
1
HBD
15.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.89 | 6.89 | 128.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 5.9 | 5.9 | 1246.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 3.95 | hr | Homo sapiens |
| T1/2 | 0.3333 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter | IC50 | = | 100.0 | nM | 7.0 | Inhibition of human recombinant dopamine transporter | 21095126 |
| Cytochrome P450 2D6 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of CYP2D6 | 21095126 |
| Sodium-dependent serotonin transporter | IC50 | = | 128.0 | nM | 6.89 | Inhibition of human recombinant 5HT transporter | 21095126 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 1246.0 | nM | 5.9 | Inhibition of human recombinant norepinephrine transporter | 21095126 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21095126 | 10.1016/j.bmcl.2010.10.086 | ADMET | 3 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Sodium-dependent serotonin transporter | 1 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Sodium-dependent noradrenaline transporter | 1 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Sodium-dependent dopamine transporter | 1 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Cytochrome P450 2C9 | 1 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Cytochrome P450 2C19 | 1 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Cytochrome P450 2D6 | 1 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Cytochrome P450 3A4 | 1 |
| 21095126 | 10.1016/j.bmcl.2010.10.086 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine