Compound Detail
CHEMBL1813312
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Basic Information
| ChEMBL ID | CHEMBL1813312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUHGVUXNNZSORA-LPHOPBHVSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
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 5 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 6.79 | 6.4 | 162.2 | 2 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.38 | 6.38 | 416.9 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 5.88 | 5.68 | 1318.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 162.18 | nM | 6.79 | Inhibition of serotonin reuptake at SERT expressed in HEK293 cells | 21739935 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 416.87 | nM | 6.38 | Inhibition of norepinephrine reuptake at NET expressed in MDCK cells | 21739935 |
| Sodium-dependent serotonin transporter | IC50 | = | 977.24 | nM | 6.01 | Inhibition of serotonin reuptake at SERT expressed in HEK293 cells | 21739935 |
| Sodium-dependent dopamine transporter | IC50 | = | 1318.26 | nM | 5.88 | Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells | 21739935 |
| Sodium-dependent dopamine transporter | IC50 | = | 3311.31 | nM | 5.48 | Inhibition of dopamine reuptake at DAT expressed in CHO-K1 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 |
Data from ChEMBL 36 via Core Engine