Compound Detail
CHEMBL3188567
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL3188567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FHLVOZBERTUZSC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
411.6
MW (Da)
3.70
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity choline transporter 1 CHEMBL4507 | IC50 | 5.76 | 5.57 | 1730.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.57 | 4.57 | 27100.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 4.55 | 4.55 | 28200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 106.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 48.8 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.35 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity choline transporter 1 | IC50 | = | 1730.0 | nM | 5.76 | Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells... | 25801932 |
| High affinity choline transporter 1 | IC50 | = | 4120.0 | nM | 5.38 | Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells... | 25801932 |
| Cytochrome P450 2D6 | IC50 | = | 27100.0 | nM | 4.57 | Inhibition of human CYP2D6 | 25801932 |
| Cytochrome P450 3A4 | IC50 | = | 28200.0 | nM | 4.55 | Inhibition of human CYP3A4 | 25801932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25801932 | 10.1016/j.bmcl.2015.02.058 | High affinity choline transporter 1 | 4 |
| 25801932 | 10.1016/j.bmcl.2015.02.058 | Liver | 2 |
| 25801932 | 10.1016/j.bmcl.2015.02.058 | Plasma | 2 |
| 25801932 | 10.1016/j.bmcl.2015.02.058 | Cytochrome P450 1A2 | 1 |
| 25801932 | 10.1016/j.bmcl.2015.02.058 | Cytochrome P450 2C9 | 1 |
| 25801932 | 10.1016/j.bmcl.2015.02.058 | Cytochrome P450 2D6 | 1 |
| 25801932 | 10.1016/j.bmcl.2015.02.058 | Cytochrome P450 3A4 | 1 |
| 25801932 | 10.1016/j.bmcl.2015.02.058 | Brain | 1 |
| 25801932 | 10.1016/j.bmcl.2015.02.058 | Nucleic Acid | 1 |
Data from ChEMBL 36 via Core Engine