Compound Detail
CHEMBL5087238
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Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc(C(CC(=O)NCc2ccccc2)C(C)C)o1
Basic Information
| ChEMBL ID | CHEMBL5087238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIEODOYVCMKNJZ-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
493.6
MW (Da)
6.40
ALogP
5
HBA
2
HBD
96.7
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141 | IC50 | 7.48 | 7.48 | 32.9 | 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 | IC50 | = | 6.0 | nM | 8.22 | Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium... | 34808405 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial | IC50 | = | 32.9 | nM | 7.48 | Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium... | 34808405 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34808405 | 10.1016/j.bmc.2021.116514 | Branched-chain alpha-ketoacid dehydrogenase kinase | 2 |
| 34808405 | 10.1016/j.bmc.2021.116514 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | 1 |
| 34808405 | 10.1016/j.bmc.2021.116514 | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine