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Compound Detail

CHEMBL4129995

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CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129995
Phase Preclinical
Structure Type MOL
InChI Key CJQGLLUJIVNREL-HKBQPEDESA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

581.9
MW (Da)
8.71
ALogP
4
HBA
3
HBD
79.5
PSA (Ų)
0.10
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H51N3O3S
MW 581.87
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness -0.44

Activity Summary

IC50 10 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 7.55 7.1556 28.0 9
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 28.0 nM 7.55 Inhibition of human N-terminal His6-SUMO-tagged SIRT2 (38 to 356 residues) expre... 29921476
NAD-dependent protein deacetylase sirtuin-2 IC50 = 28.0 nM 7.55 Inhibition of N-terminal 6His/SUMO fused human Sirt2 (38 to 356 residues) expres... 37902787
NAD-dependent protein deacetylase sirtuin-2 IC50 = 34.0 nM 7.47 Inhibition of recombinant human N-terminal His6-tagged/SUMO-fused SIRT2 (38 to 3... 30986062
NAD-dependent protein deacetylase sirtuin-2 IC50 = 40.0 nM 7.4 Inhibition of human Sirt2 deacetylation preincubated for 15 mins followed by H3K... 38847803
NAD-dependent protein deacetylase sirtuin-2 IC50 = 50.0 nM 7.3 Inhibition of human Sirt2 defatty-acylation 38847803
NAD-dependent protein deacetylase sirtuin-2 IC50 = 93.0 nM 7.03 Inhibition of human SIRT2 deacetylation activity using H3K9Ac as substrate prein... 33214845
NAD-dependent protein deacetylase sirtuin-2 IC50 = 140.0 nM 6.85 Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Si... 31117516
NAD-dependent protein deacetylase sirtuin-2 IC50 = 150.0 nM 6.82 Inhibition of human SIRT2 deacetylation activity using H3K9Ac as substrate in pr... 33214845
NAD-dependent protein deacetylase sirtuin-2 IC50 = 370.0 nM 6.43 Inhibition of human SIRT2 defatty-acylation activity using peptide substrate pre... 33214845
NAD-dependent protein deacetylase sirtuin-1 IC50 = 98000.0 nM 4.01 Inhibition of human SIRT1 expressed in Escherichia coli BL21 using H3K9AcWW as s... 29921476

Literature References

PubMed DOI Target Context # Activities
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacetylase sirtuin-2 6
33214845 10.1021/acsmedchemlett.0c00423 Protein cereblon/NAD-dependent protein deacetylase sirtuin-2 5
33214845 10.1021/acsmedchemlett.0c00423 NAD-dependent protein deacetylase sirtuin-2 4
30986062 10.1021/acs.jmedchem.9b00191 NAD-dependent protein deacetylase sirtuin-2 3
30986062 10.1021/acs.jmedchem.9b00191 HCT-116 2
38847803 10.1021/acs.jmedchem.4c00229 NAD-dependent protein deacetylase sirtuin-2 2
30986062 10.1021/acs.jmedchem.9b00191 NAD-dependent protein deacetylase sirtuin-1 2
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
30986062 10.1021/acs.jmedchem.9b00191 Unchecked 2
31144814 10.1021/acs.jmedchem.9b00255 MCF7 1
30986062 10.1021/acs.jmedchem.9b00191 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
30986062 10.1021/acs.jmedchem.9b00191 MCF7 1
30986062 10.1021/acs.jmedchem.9b00191 MDA-MB-468 1
30986062 10.1021/acs.jmedchem.9b00191 MDA-MB-231 1
31144814 10.1021/acs.jmedchem.9b00255 N2a 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
31117516 10.1021/acs.jmedchem.9b00315 NAD-dependent protein deacylase sirtuin-6 1
29921476 10.1016/j.bmcl.2018.06.030 NAD-dependent protein deacylase sirtuin-6 1
29921476 10.1016/j.bmcl.2018.06.030 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1

Data from ChEMBL 36 via Core Engine