Compound Detail
CHEMBL3763540
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Basic Information
| ChEMBL ID | CHEMBL3763540 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJTWJYMXCDQAOT-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
1
Publications
0
Known Names
Molecular Properties
431.6
MW (Da)
3.50
ALogP
5
HBA
0
HBD
36.8
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.18
Kd 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Choline kinase alpha CHEMBL3117 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| Choline kinase alpha CHEMBL3117 | IC50 | 7.18 | 7.18 | 66.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 676.0 | /mM/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Choline kinase alpha | Kd | = | 10.0 | nM | 8.0 | Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) b... | 26700752 |
| Choline kinase alpha | IC50 | = | 66.0 | nM | 7.18 | Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using c... | 26700752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26700752 | 10.1021/acs.jmedchem.5b01552 | Choline kinase alpha | 4 |
Data from ChEMBL 36 via Core Engine