Compound Detail
CHEMBL1642906
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Basic Information
| ChEMBL ID | CHEMBL1642906 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NDCNHLIWHOBKGK-LRDDRELGSA-N |
7
Targets
7
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
4.91
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.85
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 8.05 | 8.05 | 9.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 7.14 | 7.14 | 72.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 6.9 | 6.9 | 125.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.79 | 5.79 | 1610.0 | 1 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.11 | 5.11 | 7690.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.0 | hr | Homo sapiens |
| T1/2 | 5.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent serotonin transporter | IC50 | = | 9.0 | nM | 8.05 | Inhibition of [3H]serotonin reuptake at human SERT expressed in HEK293 cells by ... | 21093273 |
| Cytochrome P450 2D6 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of CYP2D6 | 21093273 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 72.0 | nM | 7.14 | Inhibition of [3H]norepinephrine reuptake at human NET expressed in MDCK cells b... | 21093273 |
| Sodium-dependent dopamine transporter | IC50 | = | 125.0 | nM | 6.9 | Inhibition of [3H]dopamine reuptake at human DAT expressed in CHOK1 cells by sci... | 21093273 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1610.0 | nM | 5.79 | Inhibition of human ERG | 21093273 |
| Cytochrome P450 2C19 | IC50 | = | 7690.0 | nM | 5.11 | Inhibition of CYP2C19 | 21093273 |
| Cytochrome P450 3A4 | IC50 | = | 20100.0 | nM | 4.7 | Inhibition of CYP3A4 | 21093273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21093273 | 10.1016/j.bmc.2010.10.034 | ADMET | 2 |
| 21093273 | 10.1016/j.bmc.2010.10.034 | Sodium-dependent serotonin transporter | 1 |
| 21093273 | 10.1016/j.bmc.2010.10.034 | Sodium-dependent noradrenaline transporter | 1 |
| 21093273 | 10.1016/j.bmc.2010.10.034 | Sodium-dependent dopamine transporter | 1 |
| 21093273 | 10.1016/j.bmc.2010.10.034 | Liver microsomes | 1 |
| 21093273 | 10.1016/j.bmc.2010.10.034 | Cytochrome P450 2C9 | 1 |
| 21093273 | 10.1016/j.bmc.2010.10.034 | Cytochrome P450 2D6 | 1 |
| 21093273 | 10.1016/j.bmc.2010.10.034 | Cytochrome P450 3A4 | 1 |
| 21093273 | 10.1016/j.bmc.2010.10.034 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 21093273 | 10.1016/j.bmc.2010.10.034 | Cytochrome P450 2C19 | 1 |
Data from ChEMBL 36 via Core Engine