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Compound Detail

CHEMBL597845

SALERMIDE
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CC(C(=O)Nc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597845
Name SALERMIDE
Phase Preclinical
Structure Type MOL
InChI Key HQSSEGBEYORUBY-WPWMEQJKSA-N
5
Targets
18
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
6.04
ALogP
3
HBA
2
HBD
61.7
PSA (Ų)
0.41
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 -0.95

Activity Summary

IC50 17 meas. best 6.0
EC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 6.0 1000.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.97 4.97 10600.0 1
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
CHEMBL4461
 IC50 4.78 4.78 16700.0 1
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.69 4.5414 20300.0 7
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 4.43 4.2863 37500.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of recombinant Trypanosoma cruzi Sir2rp3 28241112
Trypanosoma cruzi EC50 = 10600.0 nM 4.97 Antitrypanosomal activity against epimastigotes of Trypanosoma cruzi at 5 uM by ... 28241112
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 16700.0 nM 4.78 Inhibition of recombinant human His6-tagged SIRT3 using H2N-HK-[Nepsilon-acetyl-... 27707605
NAD-dependent protein deacetylase sirtuin-2 IC50 = 20300.0 nM 4.69 Inhibition of recombinant human His6-tagged SIRT2 using H2N-HK-[Nepsilon-acetyl-... 27707605
NAD-dependent protein deacetylase sirtuin-2 IC50 = 25000.0 nM 4.6 Inhibition of human recombinant SIRT2 by Flour de Lys assay 20041717
NAD-dependent protein deacetylase sirtuin-2 IC50 = 25000.0 nM 4.6 Inhibition of SIRT2 21080630
NAD-dependent protein deacetylase sirtuin-2 IC50 = 25000.0 nM 4.6 Inhibition of human SIRT2 expressed in Escherichia coli using Gln-Pro-Lys-Lys(Ac... 23189967
NAD-dependent protein deacetylase sirtuin-2 IC50 = 25000.0 nM 4.6 Inhibition of human His6-tagged SIRT2 expressed in Escherichia coli BL21(DE3) as... 23570514
NAD-dependent protein deacetylase sirtuin-1 IC50 = 37500.0 nM 4.43 Inhibition of recombinant human GST or His6-tagged SIRT1 using H2N-HK-[Nepsilon-... 27707605
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 = 42800.0 nM 4.37 Inhibition of human recombinant SIRT1 by Flour de Lys assay 20041717
NAD-dependent protein deacetylase sirtuin-1 IC50 = 43000.0 nM 4.37 Inhibition of SIRT1 21080630
NAD-dependent protein deacetylase sirtuin-1 IC50 = 43000.0 nM 4.37 Inhibition of human GST-tagged SIRT1 expressed in Escherichia coli BL21(DE3) ass... 23570514
NAD-dependent protein deacetylase sirtuin-2 IC50 = 45000.0 nM 4.35 Inhibition of recombinant human full length SIRT2 using fluorescent ZMAL as subs... 24340169
NAD-dependent protein deacetylase sirtuin-2 IC50 = 45000.0 nM 4.35 Inhibition of His-tagged recombinant human SIRT2 after 60 mins by fluorescence a... 26696402
NAD-dependent protein deacetylase sirtuin-1 IC50 = 76000.0 nM 4.12 Inhibition of recombinant human N-tagged GST-SIRT1 fusion protein using fluoresc... 24340169
NAD-dependent protein deacetylase sirtuin-1 IC50 = 76000.0 nM 4.12 Inhibition of His-tagged recombinant human SIRT1 after 60 mins by fluorescence a... 26696402
NAD-dependent protein deacetylase sirtuin-1 IC50 = 76200.0 nM 4.12 Inhibition of recombinant human His-tagged SIRT1 assessed as inhibition of deace... 27153347

Literature References

PubMed DOI Target Context # Activities
24340169 10.1039/c2md00290f MCF7 5
23189967 10.1021/jm3011614 NON-PROTEIN TARGET 4
23189967 10.1021/jm3011614 MOLT-4 4
23189967 10.1021/jm3011614 U-937 4
28241112 10.1021/acs.jmedchem.6b01595 Schistosoma mansoni 3
24340169 10.1039/c2md00290f NAD-dependent protein deacetylase sirtuin-1 3
27707605 10.1016/j.bmcl.2016.09.055 Unchecked 2
30366254 10.1016/j.ejmech.2018.10.041 Plasmodium falciparum 2
23189967 10.1021/jm3011614 RKO 2
23189967 10.1021/jm3011614 MDA-MB-231 2
20041717 10.1021/jm9013345 Caenorhabditis elegans 2
23195732 10.1016/j.bmcl.2012.10.136 NAD-dependent protein deacylase sirtuin-5, mitochondrial 2
24340169 10.1039/c2md00290f NAD-dependent protein deacetylase sirtuin-2 2
23189967 10.1021/jm3011614 NAD-dependent protein deacetylase sirtuin-2 1
25515955 10.1016/j.bmc.2014.11.027 NAD-dependent protein deacetylase sirtuin-2 1
23570514 10.1021/jm400204k NAD-dependent protein deacetylase sirtuin-1 1
23570514 10.1021/jm400204k NAD-dependent protein deacetylase sirtuin-2 1
23189967 10.1021/jm3011614 NAD-dependent protein deacetylase sirtuin-1 1
21080630 10.1021/jm100861p NAD-dependent protein deacetylase sirtuin-2 1
20041717 10.1021/jm9013345 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine