Compound Detail
CHEMBL5176252
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Basic Information
| ChEMBL ID | CHEMBL5176252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXOQSJCSYHLIDK-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
395.4
MW (Da)
2.35
ALogP
5
HBA
5
HBD
152.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 4.84
IC50 1 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Nucleoside diphosphate kinase, mitochondrial CHEMBL4488 | EC50 | 4.84 | 4.84 | 14500.0 | 1 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial CHEMBL2163183 | EC50 | 4.59 | 4.59 | 25700.0 | 1 |
| Glutaryl-CoA dehydrogenase, mitochondrial CHEMBL3817721 | EC50 | 4.3 | 4.3 | 50200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of recombinant human Sirt5 incubated for 1 hr by FLUOR DE LYS fluorom... | 35853430 |
| Nucleoside diphosphate kinase, mitochondrial | EC50 | = | 14500.0 | nM | 4.84 | Binding affinity to NME4 in human MCF7 cell lysate by pull down assay based LC-M... | 35853430 |
| NAD-dependent protein deacylase sirtuin-5, mitochondrial | EC50 | = | 25700.0 | nM | 4.59 | Binding affinity to Sirt5 in human MCF7 cell lysate by pull down assay based LC-... | 35853430 |
| Glutaryl-CoA dehydrogenase, mitochondrial | EC50 | = | 50200.0 | nM | 4.3 | Binding affinity to GCDH in human MCF7 cell lysate by pull down assay based LC-M... | 35853430 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35853430 | 10.1016/j.ejmech.2022.114594 | NAD-dependent protein deacylase sirtuin-5, mitochondrial | 3 |
| 35853430 | 10.1016/j.ejmech.2022.114594 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 35853430 | 10.1016/j.ejmech.2022.114594 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 35853430 | 10.1016/j.ejmech.2022.114594 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 35853430 | 10.1016/j.ejmech.2022.114594 | Nucleoside diphosphate kinase, mitochondrial | 1 |
| 35853430 | 10.1016/j.ejmech.2022.114594 | Glutaryl-CoA dehydrogenase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine