Compound Detail
CHEMBL419846
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C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1
Basic Information
| ChEMBL ID | CHEMBL419846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DOIKJELPDLOURI-IVZQSRNASA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
448.4
MW (Da)
2.90
ALogP
4
HBA
1
HBD
77.9
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
EC50 1 meas. best 6.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096663 | IC50 | 7.47 | 6.145 | 34.0 | 2 |
| Homo sapiens CHEMBL372 | EC50 | 6.33 | 6.33 | 473.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase | IC50 | = | 34.0 | nM | 7.47 | Inhibitory activity tested against Pyruvate Dehydrogenase Kinase (PDHK) receptor... | 10649979 |
| Homo sapiens | EC50 | = | 473.0 | nM | 6.33 | Effective concentration required to increase the oxidation of lactate in cellula... | 10649979 |
| Pyruvate dehydrogenase kinase | IC50 | = | 15000.0 | nM | 4.82 | Inhibitory activity tested against Pyruvate Dehydrogenase Kinase (PDHK) receptor... | 10649979 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10649979 | 10.1021/jm990358+ | Pyruvate dehydrogenase kinase | 3 |
| 10649979 | 10.1021/jm990358+ | Homo sapiens | 1 |
| 10649979 | 10.1021/jm990358+ | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine