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Compound Detail

CHEMBL4438193

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CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438193
Phase Preclinical
Structure Type MOL
InChI Key HEMQTRCOHWZDFV-ZRBKABKMSA-N
4
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1002.4
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H87N13O7S
MW 1002.39

Activity Summary

IC50 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 7.66 7.245 22.0 4
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 7.58 7.03 26.0 2
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
CHEMBL4461
 IC50 7.34 7.115 46.0 2
NAD-dependent protein deacylase sirtuin-6
CHEMBL2163182
 IC50 6.6 6.6 250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 22.0 nM 7.66 Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as sub... 31117516
NAD-dependent protein deacetylase sirtuin-1 IC50 = 26.0 nM 7.58 Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 res... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 44.0 nM 7.36 Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC... 31117516
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 46.0 nM 7.34 Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase acti... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 100.0 nM 7.0 Inhibition of 5-[[(1r,4r)-4-[[(1S)-4-amino-1-[[(1S,2R)-1-[[(1S)-2-[[(1S)-1-[[(1S... 33859801
NAD-dependent protein deacetylase sirtuin-2 IC50 = 110.0 nM 6.96 Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Si... 31117516
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 130.0 nM 6.89 Inhibition of recombinant human SIRT3 (118 to 399 residues) demyristoylase activ... 31117516
NAD-dependent protein deacylase sirtuin-6 IC50 = 250.0 nM 6.6 Inhibition of recombinant human N-terminal polyhis-tagged SIRT6 (1 to 355 residu... 31117516
NAD-dependent protein deacetylase sirtuin-1 IC50 = 330.0 nM 6.48 Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 res... 31117516

Literature References

PubMed DOI Target Context # Activities
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacetylase sirtuin-2 12
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacetylase sirtuin-1 2
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 2
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacylase sirtuin-6 1
31117516 10.1021/acs.jmedchem.9b00315 HeLa 1
33859801 10.1021/acsmedchemlett.1c00010 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine