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Compound Detail

CHEMBL4529328

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CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4529328
Phase Preclinical
Structure Type MOL
InChI Key GYDIODUAPVHOIG-SCPKYTMYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

678.8
MW (Da)
2.20
ALogP
8
HBA
8
HBD
246.1
PSA (Ų)
0.04
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H50N10O5
MW 678.84
Aromatic Rings 2
Heavy Atoms 49
NP-Likeness -0.27

Activity Summary

IC50 5 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 7.2 6.92 63.0 3
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 7.08 6.825 84.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 63.0 nM 7.2 Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as sub... 31117516
NAD-dependent protein deacetylase sirtuin-1 IC50 = 84.0 nM 7.08 Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 res... 31117516
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-2 IC50 = 250.0 nM 6.6 Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC... 31117516
NAD-dependent protein deacetylase sirtuin-1 IC50 = 270.0 nM 6.57 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 3
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

Data from ChEMBL 36 via Core Engine