Compound Detail
CHEMBL5087040
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Cc1nc(N2C[C@@H](c3ccc(C(=O)O)[nH]3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
Basic Information
| ChEMBL ID | CHEMBL5087040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLJNBFHBPLOKOV-GJZGRUSLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
3.68
ALogP
5
HBA
4
HBD
118.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial CHEMBL4141 | IC50 | 7.91 | 7.91 | 12.2 | 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 | = | 5.1 | nM | 8.29 | Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium... | 34808405 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial | IC50 | = | 12.2 | nM | 7.91 | 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 | [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