Compound Detail
CHEMBL4589513
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Basic Information
| ChEMBL ID | CHEMBL4589513 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXNSAILOHYPYRO-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
420.4
MW (Da)
3.60
ALogP
5
HBA
4
HBD
127.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141 | IC50 | 5.33 | 5.33 | 4670.0 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | IC50 | 5.14 | 5.14 | 7220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial | IC50 | = | 4670.0 | nM | 5.33 | Inhibition of PDHK4 (unknown origin) by radiometric biochemical kinase assay | 31469962 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | IC50 | = | 7220.0 | nM | 5.14 | Inhibition of PDHK2 (unknown origin) by radiometric biochemical kinase assay | 31469962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31469962 | 10.1021/acs.jmedchem.9b00565 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | 1 |
| 31469962 | 10.1021/acs.jmedchem.9b00565 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine