Compound Detail
CHEMBL1813472
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Basic Information
| ChEMBL ID | CHEMBL1813472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UIBIRCANCAKLIN-RISCZKNCSA-N |
7
Targets
7
Activities
1
Assay Types
2
PK Parameters
11
Publications
0
Known Names
Molecular Properties
270.2
MW (Da)
4.02
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent dopamine transporter CHEMBL238 | IC50 | 7.08 | 7.08 | 83.2 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | IC50 | 7.04 | 7.04 | 91.2 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | IC50 | 6.69 | 6.69 | 204.2 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.44 | 5.44 | 3640.0 | 1 |
| Cytochrome P450 1A CHEMBL3544905 | IC50 | 5.21 | 5.21 | 6140.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.1 | 5.1 | 7930.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.89 | 4.89 | 12800.0 | 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 dopamine transporter | IC50 | = | 83.18 | nM | 7.08 | Inhibition of dopamine reuptake at DAT expressed in CHO-K1 cells | 21739935 |
| Sodium-dependent serotonin transporter | IC50 | = | 91.2 | nM | 7.04 | Inhibition of serotonin reuptake at SERT expressed in HEK293 cells | 21739935 |
| Sodium-dependent noradrenaline transporter | IC50 | = | 204.17 | nM | 6.69 | Inhibition of norepinephrine reuptake at NET expressed in MDCK cells | 21739935 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 3640.0 | nM | 5.44 | Inhibition of human ERG expressed in CHO cells by high throughput single cell pl... | 21739935 |
| Cytochrome P450 1A | IC50 | = | 6140.0 | nM | 5.21 | Inhibition of CYP1A in human liver microsomes by LC-MS/MS analysis | 21739935 |
| Cytochrome P450 2D6 | IC50 | = | 7930.0 | nM | 5.1 | Inhibition of CYP2D6 in human liver microsomes by LC-MS/MS analysis | 21739935 |
| Cytochrome P450 3A4 | IC50 | = | 12800.0 | nM | 4.89 | Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis | 21739935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine