Compound Detail
CHEMBL3182315
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Basic Information
| ChEMBL ID | CHEMBL3182315 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLEAARUETMFQIW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
3
PK Parameters
9
Publications
0
Known Names
Molecular Properties
428.6
MW (Da)
3.71
ALogP
6
HBA
1
HBD
68.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| High affinity choline transporter 1 CHEMBL4507 | IC50 | 6.04 | 5.92 | 910.0 | 2 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 29.9 | mL.min-1.kg-1 | Mus musculus |
| CL | 22.4 | mL.min-1.kg-1 | Mus musculus |
| Fu | 0.57 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| High affinity choline transporter 1 | IC50 | = | 910.0 | nM | 6.04 | Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells... | 25801932 |
| High affinity choline transporter 1 | IC50 | = | 1580.0 | nM | 5.8 | Inhibition of human CHT Leu530Ala and Val531Ala mutant expressed in HEK293 cells... | 25801932 |
| Cytochrome P450 2D6 | IC50 | = | 6700.0 | nM | 5.17 | Inhibition of human CYP2D6 | 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