Compound Detail
CHEMBL3349325
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C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@H](C)CN1/C(=N/C#N)Oc1ccccc1
Basic Information
| ChEMBL ID | CHEMBL3349325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LARQCTYKSKQIDL-NIDGHLGESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
398.4
MW (Da)
2.14
ALogP
5
HBA
1
HBD
89.2
PSA (Ų)
0.47
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096663 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase | IC50 | = | 9.1 | nM | 8.04 | Inhibitory activity tested against Pyruvate Dehydrogenase Kinase (PDHK) receptor... | 10649979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649979 | 10.1021/jm990358+ | Pyruvate dehydrogenase kinase | 1 |
Data from ChEMBL 36 via Core Engine