Compound Detail
CHEMBL5417802
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Basic Information
| ChEMBL ID | CHEMBL5417802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XFELZKVXQDCAFH-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
424.6
MW (Da)
3.39
ALogP
7
HBA
2
HBD
82.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Ki 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial CHEMBL3774302 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial CHEMBL3774302 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial | Ki | = | 4.95 | nM | 8.3 | Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incu... | 38036274 |
| Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial | IC50 | = | 990.0 | nM | 6.0 | Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate... | 38036274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38036274 | 10.1016/j.bmcl.2023.129571 | Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial | 5 |
| 38036274 | 10.1016/j.bmcl.2023.129571 | No relevant target | 5 |
| 38036274 | 10.1016/j.bmcl.2023.129571 | Unchecked | 2 |
| 38036274 | 10.1016/j.bmcl.2023.129571 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine