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Compound Detail

CHEMBL4447813

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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/c2ccccc2)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 CHEMBL4447813
Phase Preclinical
Structure Type MOL
InChI Key WPBXUCGYRGXSCG-LVFYHKNWSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

998.2
MW (Da)
1.38
ALogP
12
HBA
14
HBD
386.4
PSA (Ų)
0.02
QED
3
Ro5 Violations
31
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H71N15O8
MW 998.20
Aromatic Rings 3
Heavy Atoms 72
NP-Likeness -0.08

Activity Summary

IC50 7 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 7.72 7.2533 19.0 3
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 7.32 7.235 48.0 2
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
CHEMBL4461
 IC50 7.11 6.79 77.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 19.0 nM 7.72 Inhibition of recombinant human SIRT2 defatty-acylase activity using SFP3 as sub... 31117516
NAD-dependent protein deacetylase sirtuin-1 IC50 = 48.0 nM 7.32 Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 res... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 51.0 nM 7.29 Inhibition of recombinant human SIRT2 demyristoylase activity using p53(Myr)-AMC... 31117516
NAD-dependent protein deacetylase sirtuin-1 IC50 = 71.0 nM 7.15 Inhibition of recombinant human C-terminal His6-tagged SIRT1 (Met1 to Ser747 res... 31117516
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 77.0 nM 7.11 Inhibition of recombinant human SIRT3 (118 to 399 residues) defatty-acylase acti... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 180.0 nM 6.75 Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Si... 31117516
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 340.0 nM 6.47 Inhibition of recombinant human SIRT3 (118 to 399 residues) demyristoylase activ... 31117516

Literature References

PubMed DOI Target Context # Activities
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacetylase sirtuin-2 5
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

Data from ChEMBL 36 via Core Engine