Compound Detail
CHEMBL310927
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Basic Information
| ChEMBL ID | CHEMBL310927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFKHTEWRARJPEJ-SNVBAGLBSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
311.6
MW (Da)
2.29
ALogP
3
HBA
3
HBD
86.6
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.85
IC50 2 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase CHEMBL2096665 | IC50 | 7.05 | 7.05 | 90.0 | 2 |
| Pyruvate dehydrogenase kinase CHEMBL2096665 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Homo sapiens CHEMBL372 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 44564.52 | ng.hr.mL-1 | Rattus norvegicus |
| Cmax | 87300.0 | nM | Rattus norvegicus |
| T1/2 | 4.6 | hr | Rattus norvegicus |
| Tmax | 0.5 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Pyruvate dehydrogenase kinase | IC50 | = | 90.0 | nM | 7.05 | In vitro inhibitory activity against Pyruvate dehydrogenase kinase by primary en... | 10425084 |
| Pyruvate dehydrogenase kinase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of porcine pyruvate dehydrogenase kinase (PDHK)in a primary enzymatic... | 10841803 |
| Pyruvate dehydrogenase kinase | EC50 | = | 1400.0 | nM | 5.85 | In vivo inhibion of pyruvate dehydrogenase kinase, increased oxidation of lactat... | 10425084 |
| Homo sapiens | EC50 | = | 1400.0 | nM | 5.85 | Effective concentration in human fibroblasts for increased oxidation of lactate | 10841803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10425084 | 10.1021/jm9902584 | Pyruvate dehydrogenase kinase | 4 |
| 10425084 | 10.1021/jm9902584 | Rattus norvegicus | 4 |
| 10841803 | 10.1021/jm0000923 | Pyruvate dehydrogenase kinase | 3 |
| 10841803 | 10.1021/jm0000923 | Homo sapiens | 1 |
Data from ChEMBL 36 via Core Engine