Compound Detail
CHEMBL3730054
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Cc1cnc(Cl)nc1-c1ccc(N(Cc2cccc(OCCN3CCOCC3)c2)C(=O)c2ccc(O)cc2O)cc1
Basic Information
| ChEMBL ID | CHEMBL3730054 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LNBYJUPTVFIGQB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
575.1
MW (Da)
5.07
ALogP
8
HBA
2
HBD
108.2
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Pyruvate dehydrogenase kinase CHEMBL2096665 | IC50 | 6.0 | 6.0 | 1000.0 | 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 | = | 100.0 | nM | 7.0 | Inhibition of pyruvate dehydrogenase kinase 1 (unknown origin) assessed as reduc... | - |
| Pyruvate dehydrogenase kinase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of pyruvate dehydrogenase kinase in human PC3 cells incubated for 90 ... | - |
Data from ChEMBL 36 via Core Engine