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Compound Detail

CHEMBL4457496

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CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccc(N(C)C)cc2)cc1)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 CHEMBL4457496
Phase Preclinical
Structure Type MOL
InChI Key PUHQWQPHJZSPFH-BGDZGSFMSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

1041.3
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H76N16O8
MW 1041.27

Activity Summary

IC50 7 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 7.44 7.0333 36.0 3
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 7.01 6.705 98.0 2
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
CHEMBL4461
 IC50 6.96 6.72 110.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 36.0 nM 7.44 Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as sub... 31117516
NAD-dependent protein deacetylase sirtuin-1 IC50 = 98.0 nM 7.01 Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 res... 31117516
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 110.0 nM 6.96 Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase acti... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 130.0 nM 6.89 Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 170.0 nM 6.77 Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Si... 31117516
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 330.0 nM 6.48 Inhibition of recombinant human SIRT3 (118 to 399 residues) demyristoylase activ... 31117516
NAD-dependent protein deacetylase sirtuin-1 IC50 = 400.0 nM 6.4 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 4
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 No relevant target 1
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacylase sirtuin-6 1

Data from ChEMBL 36 via Core Engine