Compound Detail
CHEMBL4085566
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Basic Information
| ChEMBL ID | CHEMBL4085566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ILEZYMARHZUBGD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
340.6
MW (Da)
5.16
ALogP
6
HBA
0
HBD
25.8
PSA (Ų)
0.72
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Fructose-1,6-bisphosphatase 1 CHEMBL3975 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.7 | 4.7 | 20080.0 | 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 | = | 90.0 | nM | 7.05 | Inhibition of full length His6-tagged PDK1 (unknown origin) expressed in Escheri... | 28230989 |
| Fructose-1,6-bisphosphatase 1 | IC50 | = | 300.0 | nM | 6.52 | Inhibition of wild-type full-length human liver FBPase expressed in Escherichia ... | 32711108 |
| HepG2 | IC50 | = | 20080.0 | nM | 4.7 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability m... | 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