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Compound Detail

CHEMBL372375

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CC(NC(=O)c1ccc(/N=C/c2c(O)ccc3ccccc23)cc1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372375
Phase Preclinical
Structure Type MOL
InChI Key IJMMXTFONLLCMY-WPWMEQJKSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
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

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H22N2O2
MW 394.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.89

Activity Summary

IC50 5 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 4.89 4.605 13000.0 2
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.59 4.555 25900.0 2
NAD-dependent histone deacetylase SIR2
CHEMBL3275
 IC50 4.48 4.48 33000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-1 IC50 = 13000.0 nM 4.89 Inhibitory activity against human SIRT1 16302818
NAD-dependent protein deacetylase sirtuin-2 IC50 = 25900.0 nM 4.59 Inhibitory activity against human SIRT2 16302818
NAD-dependent protein deacetylase sirtuin-2 IC50 = 29900.0 nM 4.52 Inhibition of human recombinant SIRT2 by Flour de Lys assay 20041717
NAD-dependent histone deacetylase SIR2 IC50 = 33000.0 nM 4.48 Inhibitory activity against recombinant yeast Sir2 16302818
NAD-dependent protein deacetylase sirtuin-1 IC50 = 48100.0 nM 4.32 Inhibition of human recombinant SIRT1 by Flour de Lys assay 20041717

Literature References

PubMed DOI Target Context # Activities
23189967 10.1021/jm3011614 U-937 4
23189967 10.1021/jm3011614 MOLT-4 3
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 Caenorhabditis elegans 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