Compound Detail
CHEMBL5995031
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Basic Information
| ChEMBL ID | CHEMBL5995031 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTMPOQBKLBOKPN-LJQANCHMSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
411.4
MW (Da)
3.57
ALogP
5
HBA
1
HBD
79.5
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.14
Kd 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | Kd | 7.3 | 7.3 | 50.0 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | IC50 | 6.14 | 6.14 | 720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | Kd | = | 50.0 | nM | 7.3 | Isothermal Titration Calorimetry: ITC measurements were performed with a VP-ITC ... | - |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | IC50 | = | 720.0 | nM | 6.14 | Biochemical Activity Assay: The PDC inactivation assay is performed in Greiner 3... | - |
Data from ChEMBL 36 via Core Engine