Compound Detail
CHEMBL5801470
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COc1ccc(-c2nnc(C3([C@H]4CCN(C(=O)[C@@](C)(O)C(F)(F)F)C[C@H]4C)CC3)o2)cn1
Basic Information
| ChEMBL ID | CHEMBL5801470 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRDJBJREADKSDD-SPKLELGKSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
454.4
MW (Da)
2.97
ALogP
7
HBA
1
HBD
101.6
PSA (Ų)
0.74
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.0
Kd 1 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | Kd | 8.42 | 8.42 | 3.8 | 1 |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial CHEMBL3861 | IC50 | 7.0 | 7.0 | 100.0 | 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 | Kd | = | 3.8 | nM | 8.42 | Isothermal Titration Calorimetry: ITC measurements were performed with a VP-ITC ... | - |
| [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial | IC50 | = | 100.0 | nM | 7.0 | Biochemical Activity Assay: The PDC inactivation assay is performed in Greiner 3... | - |
Data from ChEMBL 36 via Core Engine