Compound Detail
CHEMBL4063998
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Basic Information
| ChEMBL ID | CHEMBL4063998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BUUKMYSHPSEDRR-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
312.5
MW (Da)
4.38
ALogP
6
HBA
0
HBD
25.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | IC50 | 6.86 | 6.86 | 139.0 | 1 |
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 6.33 | 6.33 | 470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | IC50 | = | 139.0 | nM | 6.86 | Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri... | 28230989 |
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 470.0 | nM | 6.33 | Inhibition of wild-type full-length human liver FBPase expressed in Escherichia ... | 32711108 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32711108 | 10.1016/j.ejmech.2020.112500 | Mus musculus | 2 |
| 28230989 | 10.1021/acs.jmedchem.6b01245 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial | 1 |
| 32711108 | 10.1016/j.ejmech.2020.112500 | Fructose-1,6-bisphosphatase 1 | 1 |
| 32711108 | 10.1016/j.ejmech.2020.112500 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine