Compound Detail
CHEMBL1813314
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Basic Information
| ChEMBL ID | CHEMBL1813314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEYNATNTSNGKKO-DOMZBBRYSA-N |
7
Targets
7
Activities
1
Assay Types
2
PK Parameters
15
Publications
0
Known Names
Molecular Properties
284.2
MW (Da)
4.37
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.01 | 8.01 | 9.8 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.25 | 7.25 | 56.2 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.38 | 5.38 | 4140.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 4.92 | 4.92 | 11900.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.083 | hr | Homo sapiens |
| T1/2 | 0.75 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 9.772 | nM | 8.01 | Inhibition of serotonin reuptake at SERT expressed in HEK293 cells | 21739935 |
| Sodium-dependent dopamine transporter | IC50 | = | 54.95 | nM | 7.26 | Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells | 21739935 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 56.23 | nM | 7.25 | Inhibition of norepinephrine reuptake at NET expressed in MDCK cells | 21739935 |
| Cytochrome P450 2D6 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis | 21739935 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4140.0 | nM | 5.38 | Inhibition of human ERG expressed in CHO cells by high throughput single cell pl... | 21739935 |
| Cytochrome P450 3A4 | IC50 | = | 6500.0 | nM | 5.19 | Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis | 21739935 |
| Cytochrome P450 2C19 | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of CYP2C19 in human liver microsomes by LC-MS/MS analysis | 21739935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21739935 | 10.1021/jm101312a | Plasma | 6 |
| 21739935 | 10.1021/jm101312a | Brain | 6 |
| 21739935 | 10.1021/jm101312a | Mus musculus | 5 |
| 21739935 | 10.1021/jm101312a | Sodium-dependent serotonin transporter | 1 |
| 21739935 | 10.1021/jm101312a | Sodium-dependent noradrenaline transporter | 1 |
| 21739935 | 10.1021/jm101312a | Sodium-dependent dopamine transporter | 1 |
| 21739935 | 10.1021/jm101312a | Liver microsomes | 1 |
| 21739935 | 10.1021/jm101312a | Liver | 1 |
| 21739935 | 10.1021/jm101312a | Cytochrome P450 1A | 1 |
| 21739935 | 10.1021/jm101312a | Cytochrome P450 2C9 | 1 |
| 21739935 | 10.1021/jm101312a | Cytochrome P450 2C19 | 1 |
| 21739935 | 10.1021/jm101312a | Cytochrome P450 2D6 | 1 |
| 21739935 | 10.1021/jm101312a | Cytochrome P450 3A4 | 1 |
| 21739935 | 10.1021/jm101312a | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21739935 | 10.1021/jm101312a | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine