Compound Detail
CHEMBL594863
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Basic Information
| ChEMBL ID | CHEMBL594863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNYAKMBEQSGVBU-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
6.26
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.9
Ki 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase HST2 CHEMBL5933 | Ki | 5.6 | 5.6 | 2500.0 | 2 |
| NAD-dependent protein deacetylase HST2 CHEMBL5933 | IC50 | 4.9 | 4.9 | 12500.0 | 1 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase HST2 | Ki | = | 2500.0 | nM | 5.6 | Noncompetitive inhibition of yeast Hst2 using NAD+ substrate | 19734050 |
| NAD-dependent protein deacetylase HST2 | Ki | = | 2500.0 | nM | 5.6 | Mixed inhibition of yeast Hst2 using Acetyl-lysine substrate | 19734050 |
| NAD-dependent protein deacetylase HST2 | IC50 | = | 12500.0 | nM | 4.9 | Inhibition of yeast Hst2 by fluorimetric assay | 19734050 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of human full length SIRT1 expressed in DE3 cells by fluorimetric ass... | 19734050 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19734050 | 10.1016/j.bmc.2009.07.073 | NAD-dependent protein deacetylase HST2 | 3 |
| 19734050 | 10.1016/j.bmc.2009.07.073 | NAD-dependent histone deacetylase SIR2 | 2 |
| 19734050 | 10.1016/j.bmc.2009.07.073 | NAD-dependent protein deacetylase sirtuin-3, mitochondrial | 1 |
| 19734050 | 10.1016/j.bmc.2009.07.073 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 19734050 | 10.1016/j.bmc.2009.07.073 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
Data from ChEMBL 36 via Core Engine