Compound Detail
CHEMBL4277786
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4277786 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NOERNUYYYHTDDC-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
234.3
MW (Da)
-0.46
ALogP
7
HBA
2
HBD
102.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.82
IC50 1 meas. best 4.52
Kd 1 meas. best 4.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial CHEMBL3774302 | Ki | 6.82 | 6.82 | 150.0 | 1 |
| Thiamine transporter ThiT CHEMBL4295631 | Kd | 4.54 | 4.54 | 28600.0 | 1 |
| Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial CHEMBL3774302 | IC50 | 4.52 | 4.52 | 30000.0 | 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 | = | 150.0 | nM | 6.82 | Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incu... | 38036274 |
| Thiamine transporter ThiT | Kd | = | 28600.0 | nM | 4.54 | Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged T... | 30108823 |
| Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of porcine PDHc E1-subunit incubated for 30 mins followed by pyruvate... | 38036274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37197459 | 10.1021/acsmedchemlett.3c00047 | Unchecked | 3 |
| 38036274 | 10.1016/j.bmcl.2023.129571 | Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial | 2 |
| 30108823 | 10.1039/C7MD00079K | Thiamine transporter ThiT | 1 |
| - | 10.6019/CHEMBL4513139 | Candida albicans | 1 |
| - | 10.6019/CHEMBL4513139 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513139 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513139 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513139 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513139 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513139 | Staphylococcus aureus | 1 |
| 35919337 | 10.1039/d2md00085g | Pyruvate decarboxylase | 1 |
| 35919337 | 10.1039/d2md00085g | Unchecked | 1 |
| 37197459 | 10.1021/acsmedchemlett.3c00047 | Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine