Compound Detail
CHEMBL596655
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Basic Information
| ChEMBL ID | CHEMBL596655 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBIYVGIDQMDTMC-YZSQISJMSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
430.5
MW (Da)
5.34
ALogP
4
HBA
2
HBD
78.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 CHEMBL4462 | IC50 | 4.65 | 4.65 | 22600.0 | 2 |
| NAD-dependent protein deacetylase sirtuin-1 CHEMBL4506 | IC50 | 4.39 | 4.375 | 40300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 22600.0 | nM | 4.65 | Inhibition of human recombinant SIRT2 by Flour de Lys assay | 20041717 |
| NAD-dependent protein deacetylase sirtuin-2 | IC50 | = | 22600.0 | nM | 4.65 | Inhibition of human SIRT2 expressed in Escherichia coli using Gln-Pro-Lys-Lys(Ac... | 23189967 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 40300.0 | nM | 4.39 | Inhibition of human N-terminal GST-tagged SIRT1 expressed in Escherichia coli us... | 23189967 |
| NAD-dependent protein deacetylase sirtuin-1 | IC50 | = | 44100.0 | nM | 4.36 | Inhibition of human recombinant SIRT1 by Flour de Lys assay | 20041717 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20041717 | 10.1021/jm9013345 | Caenorhabditis elegans | 3 |
| 23189967 | 10.1021/jm3011614 | U-937 | 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 | MOLT-4 | 1 |
| 23189967 | 10.1021/jm3011614 | 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