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Compound Detail

CHEMBL596657

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O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1-c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL596657
Phase Preclinical
Structure Type MOL
InChI Key KIPCUWCLMUBIQX-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

340.3
MW (Da)
3.60
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.35
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12N2O3
MW 340.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.70

Activity Summary

IC50 12 meas. best 5.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 5.08 5.0567 8400.0 6
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.91 4.91 12300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-1 IC50 = 8400.0 nM 5.08 Inhibition of human recombinant SIRT1 by Flour de Lys assay 20041717
NAD-dependent protein deacetylase sirtuin-1 IC50 = 8400.0 nM 5.08 Inhibition of human recombinant SIRT1 expressed in Escherichia coli incubated at... 21306905
NAD-dependent protein deacetylase sirtuin-1 IC50 = 8400.0 nM 5.08 Inhibition of human recombinant SIRT1 expressed in Escherichia coli using Fluor ... 22931526
NAD-dependent protein deacetylase sirtuin-1 IC50 = 8400.0 nM 5.08 Inhibition of recombinant human SIRT1 expressed in Escherichia coli using Fluor ... 35694689
NAD-dependent protein deacetylase sirtuin-1 IC50 = 9800.0 nM 5.01 Inhibition of human recombinant SIRT1 expressed in Escherichia coli cells using ... 22931526
NAD-dependent protein deacetylase sirtuin-1 IC50 = 9800.0 nM 5.01 Inhibition of SIRT1 (unknown origin) 25905694
NAD-dependent protein deacetylase sirtuin-2 IC50 = 12300.0 nM 4.91 Inhibition of human recombinant SIRT2 expressed in Escherichia coli cells using ... 22931526
NAD-dependent protein deacetylase sirtuin-2 IC50 = 12300.0 nM 4.91 Inhibition of SIRT2 (unknown origin) 25905694

Literature References

PubMed DOI Target Context # Activities
22931526 10.1021/jm301115r NON-PROTEIN TARGET 4
22931526 10.1021/jm301115r NAD-dependent protein deacetylase sirtuin-2 3
20041717 10.1021/jm9013345 Caenorhabditis elegans 3
21306905 10.1016/j.bmc.2011.01.025 NAD-dependent protein deacetylase sirtuin-1 2
21306905 10.1016/j.bmc.2011.01.025 NAD-dependent protein deacetylase sirtuin-2 2
21306905 10.1016/j.bmc.2011.01.025 U-937 2
22931526 10.1021/jm301115r NAD-dependent protein deacetylase sirtuin-1 2
25905694 10.1021/acs.jmedchem.5b00126 NON-PROTEIN TARGET 2
30366254 10.1016/j.ejmech.2018.10.041 Plasmodium falciparum 2
25905694 10.1021/acs.jmedchem.5b00126 A673 1
35694689 10.1039/d2md00076h U-937 1
35694689 10.1039/d2md00076h NAD-dependent protein deacetylase sirtuin-2 1
35694689 10.1039/d2md00076h NAD-dependent protein deacetylase sirtuin-1 1
25905694 10.1021/acs.jmedchem.5b00126 NAD-dependent protein deacetylase sirtuin-2 1
25905694 10.1021/acs.jmedchem.5b00126 NAD-dependent protein deacetylase sirtuin-1 1
25905694 10.1021/acs.jmedchem.5b00126 HOS 1
25905694 10.1021/acs.jmedchem.5b00126 RD 1
25905694 10.1021/acs.jmedchem.5b00126 A204 1
22931526 10.1021/jm301115r U-937 1
20041717 10.1021/jm9013345 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine