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Compound Detail

CHEMBL596656

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CC(CSc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596656
Phase Preclinical
Structure Type MOL
InChI Key WEGBYIMIALFDLG-WPWMEQJKSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
7.19
ALogP
3
HBA
1
HBD
32.6
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H23NOS
MW 397.54
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.69

Activity Summary

IC50 4 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.72 4.72 19200.0 2
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 4.39 4.39 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 = 19200.0 nM 4.72 Inhibition of human recombinant SIRT2 by Flour de Lys assay 20041717
NAD-dependent protein deacetylase sirtuin-2 IC50 = 19200.0 nM 4.72 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 recombinant SIRT1 by Flour de Lys assay 20041717
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

Literature References

PubMed DOI Target Context # Activities
23189967 10.1021/jm3011614 NON-PROTEIN TARGET 4
23189967 10.1021/jm3011614 MOLT-4 2
23189967 10.1021/jm3011614 U-937 2
20041717 10.1021/jm9013345 Caenorhabditis elegans 1
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 RKO 1
23189967 10.1021/jm3011614 MDA-MB-231 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