Compound Detail
CHEMBL6012529
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Cc1cc(C#N)ccc1-c1cc(C(=O)N2Cc3cnc([C@@](C)(O)C(F)(F)F)n3[C@@H](C)C2)ccn1
Basic Information
| ChEMBL ID | CHEMBL6012529 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PBOGEDJQULJRGL-NPMXOYFQSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
4.11
ALogP
6
HBA
1
HBD
95.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | IC50 | 8.15 | 8.15 | 7.0 | 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 | = | 5.0 | nM | 8.3 | Inhibitory Action of PDHK1 Activity In Vitro: In the case of human PDHK1 (hPDHK1... | - |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | IC50 | = | 7.0 | nM | 8.15 | Inhibitory Action of PDHK2 Activity In Vitro: In the case of human PDHK2 (hPDHK2... | - |
Data from ChEMBL 36 via Core Engine