Compound Detail
CHEMBL270791
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Basic Information
| ChEMBL ID | CHEMBL270791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRLQFKMWDMUITC-UHFFFAOYSA-N |
4
Targets
4
Activities
2
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
5.04
ALogP
4
HBA
0
HBD
34.6
PSA (Ų)
0.63
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
IC50 1 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 5.58 | 5.58 | 2640.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 5.39 | 5.39 | 4060.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium-dependent noradrenaline transporter | Ki | = | 10.0 | nM | 8.0 | Inhibition of [3H]Nisoxetine uptake in human noradrenaline transporter transfect... | 18313294 |
| Cytochrome P450 2D6 | IC50 | = | 610.0 | nM | 6.21 | Inhibition of CYP2D6 | 18313294 |
| Sodium-dependent dopamine transporter | Ki | = | 2640.0 | nM | 5.58 | Inhibition of [3H]WIN-35428 uptake in human DAT transfected HEK293 cells | 18313294 |
| Sodium-dependent serotonin transporter | Ki | = | 4060.0 | nM | 5.39 | Inhibition of [3H]Citalopram uptake in human 5HTT transfected HEK293 cells | 18313294 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18313294 | 10.1016/j.bmcl.2008.02.036 | No relevant target | 2 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | MDCK | 2 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Sodium-dependent dopamine transporter | 1 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Sodium-dependent serotonin transporter | 1 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Sodium-dependent noradrenaline transporter | 1 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Liver microsomes | 1 |
| 18313294 | 10.1016/j.bmcl.2008.02.036 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine