Compound Detail
CHEMBL5912949
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C[C@H]1CN(C(=O)c2ccc(C3(O)CCC3)cc2)Cc2cnc([C@@](C)(O)C(F)(F)F)n21
Basic Information
| ChEMBL ID | CHEMBL5912949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BCIZDBFLZAGDOJ-ORAYPTAESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
423.4
MW (Da)
3.24
ALogP
5
HBA
2
HBD
78.6
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial CHEMBL4766 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | IC50 | 8.22 | 8.22 | 6.0 | 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 | = | 4.0 | nM | 8.4 | Inhibitory Action of PDHK1 Activity In Vitro: In the case of human PDHK1 (hPDHK1... | - |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | IC50 | = | 6.0 | nM | 8.22 | Inhibitory Action of PDHK2 Activity In Vitro: In the case of human PDHK2 (hPDHK2... | - |
Data from ChEMBL 36 via Core Engine