Compound Detail
CHEMBL3763801
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Basic Information
| ChEMBL ID | CHEMBL3763801 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWFFUNAOPDQCSB-UHFFFAOYSA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
406.6
MW (Da)
3.63
ALogP
4
HBA
0
HBD
13.0
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.34
Kd 1 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Choline kinase alpha CHEMBL3117 | Kd | 6.42 | 6.42 | 382.0 | 1 |
| Choline kinase alpha CHEMBL3117 | IC50 | 6.34 | 6.02 | 457.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 94.0 | /mM/s | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Choline kinase alpha | Kd | = | 382.0 | nM | 6.42 | Binding affinity to human N-terminal truncated ChoKalpha1 (75 to 457 residues) b... | 26700752 |
| Choline kinase alpha | IC50 | = | 457.0 | nM | 6.34 | Inhibition of human N-terminal truncated ChoKalpha1 (75 to 457 residues) using c... | 26700752 |
| Choline kinase alpha | IC50 | = | 2000.0 | nM | 5.7 | Inhibition of ChoKalpha in human MDA-MB-468 cells assessed as reduction in phosp... | 26700752 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26700752 | 10.1021/acs.jmedchem.5b01552 | Choline kinase alpha | 6 |
| 26700752 | 10.1021/acs.jmedchem.5b01552 | ADMET | 5 |
| 26700752 | 10.1021/acs.jmedchem.5b01552 | MDA-MB-415 | 3 |
| 26700752 | 10.1021/acs.jmedchem.5b01552 | MDA-MB-468 | 2 |
Data from ChEMBL 36 via Core Engine