Compound Detail
CHEMBL1813313
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Basic Information
| ChEMBL ID | CHEMBL1813313 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIDMNSYJUSJTRE-RBUKOAKNSA-N |
4
Targets
7
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
265.4
MW (Da)
4.21
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.32 | 8.24 | 4.8 | 2 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.69 | 7.1 | 20.4 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.27 | 6.205 | 537.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.7667 | hr | Homo sapiens |
| T1/2 | 0.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 4.786 | nM | 8.32 | Inhibition of serotonin reuptake at SERT expressed in HEK293 cells | 21739935 |
| Sodium-dependent serotonin transporter | IC50 | = | 6.918 | nM | 8.16 | Inhibition of serotonin reuptake at SERT expressed in HEK293 cells | 21739935 |
| Sodium-dependent dopamine transporter | IC50 | = | 20.42 | nM | 7.69 | Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells | 21739935 |
| Sodium-dependent dopamine transporter | IC50 | = | 309.03 | nM | 6.51 | Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells | 21739935 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 537.03 | nM | 6.27 | Inhibition of norepinephrine reuptake at NET expressed in MDCK cells | 21739935 |
| Cytochrome P450 2D6 | IC50 | = | 560.0 | nM | 6.25 | Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis | 21739935 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 724.44 | nM | 6.14 | Inhibition of norepinephrine reuptake at NET expressed in MDCK cells | 21739935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21739935 | 10.1021/jm101312a | Sodium-dependent serotonin transporter | 2 |
| 21739935 | 10.1021/jm101312a | Sodium-dependent noradrenaline transporter | 2 |
| 21739935 | 10.1021/jm101312a | Sodium-dependent dopamine transporter | 2 |
| 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 |
Data from ChEMBL 36 via Core Engine