Compound Detail
CHEMBL200762
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Basic Information
| ChEMBL ID | CHEMBL200762 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USDKSBHPFQRCGR-WPWMEQJKSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
394.5
MW (Da)
5.79
ALogP
3
HBA
2
HBD
61.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.46 | 4.455 | 34500.0 | 2 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.23 | 4.23 | 58600.0 | 2 |
| NAD-dependent histone deacetylase SIR2 CHEMBL3275 | IC50 | 4.14 | 4.14 | 72000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 34500.0 | nM | 4.46 | Inhibition of human recombinant SIRT2 by Flour de Lys assay | 20041717 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 35700.0 | nM | 4.45 | Inhibitory activity against human SIRT2 | 16302818 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 59000.0 | nM | 4.23 | Inhibitory activity against human SIRT1 | 16302818 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 58600.0 | nM | 4.23 | Inhibition of human recombinant SIRT1 by Flour de Lys assay | 20041717 |
| NAD-dependent histone deacetylase SIR2 | IC50 | = | 72000.0 | nM | 4.14 | Inhibitory activity against recombinant yeast Sir2 | 16302818 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23189967 | 10.1021/jm3011614 | U-937 | 4 |
| 16302818 | 10.1021/jm050100l | NAD-dependent histone deacetylase SIR2 | 2 |
| 16302818 | 10.1021/jm050100l | NAD-dependent protein deacetylase sirtuin-1 | 2 |
| 16302818 | 10.1021/jm050100l | NAD-dependent protein deacetylase sirtuin-2 | 2 |
| 20041717 | 10.1021/jm9013345 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
| 20041717 | 10.1021/jm9013345 | NAD-dependent protein deacetylase sirtuin-2 | 1 |
| 23189967 | 10.1021/jm3011614 | NAD-dependent protein deacetylase sirtuin-1 | 1 |
Data from ChEMBL 36 via Core Engine