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Compound Detail

CHEMBL4458848

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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)C(F)(F)F)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 CHEMBL4458848
Phase Preclinical
Structure Type MOL
InChI Key XQSWNESGOFOJLG-HJJAOGADSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

872.0
MW (Da)
-1.71
ALogP
10
HBA
14
HBD
361.7
PSA (Ų)
0.03
QED
2
Ro5 Violations
27
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H60F3N13O8
MW 871.96
Aromatic Rings 1
Heavy Atoms 61
NP-Likeness 0.04

Activity Summary

IC50 5 meas. best 7.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 7.51 6.785 31.0 4
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
CHEMBL4461
 IC50 6.27 6.27 540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 31.0 nM 7.51 Inhibition of recombinant human SIRT2 deacylation activity expressed in Escheric... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 67.0 nM 7.17 Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Si... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 320.0 nM 6.5 Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as sub... 31117516
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 540.0 nM 6.27 Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase acti... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 1100.0 nM 5.96 Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC... 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 3
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

Data from ChEMBL 36 via Core Engine