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Compound Detail

CHEMBL584353

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

Basic Information

ChEMBL ID CHEMBL584353
Phase Preclinical
Structure Type MOL
InChI Key AIHPHWKEGLUENQ-FQEVSTJZSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.03
ALogP
4
HBA
3
HBD
79.5
PSA (Ų)
0.40
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27N3O3S
MW 413.54
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.71

Activity Summary

IC50 8 meas. best 5.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 5.57 5.3325 2700.0 4
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.82 4.7 15000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-1 IC50 = 2700.0 nM 5.57 Inhibition of human recombinant SIRT1 after 60 mins by fluorimetric analysis 19700324
NAD-dependent protein deacetylase sirtuin-1 IC50 = 2700.0 nM 5.57 Inhibition of SIRT1 21080630
NAD-dependent protein deacetylase sirtuin-1 IC50 = 6500.0 nM 5.19 Inhibition of human recombinant SIRT1 expressed in Escherichia coli in presence ... 33062169
NAD-dependent protein deacetylase sirtuin-1 IC50 = 9900.0 nM 5.0 Inhibition of recombinant GST-tagged SIRT1 after 1 hr by Fluor de Lys-based fluo... 21895016
NAD-dependent protein deacetylase sirtuin-2 IC50 = 15000.0 nM 4.82 Inhibition of recombinant GST-tagged SIRT2 after 1 hr by Fluor de Lys-based fluo... 21895016
NAD-dependent protein deacetylase sirtuin-2 IC50 = 23000.0 nM 4.64 Inhibition of human recombinant SIRT2 after 60 mins by fluorimetric analysis 19700324
NAD-dependent protein deacetylase sirtuin-2 IC50 = 23000.0 nM 4.64 Inhibition of SIRT2 21080630

Literature References

PubMed DOI Target Context # Activities
19700324 10.1016/j.bmcl.2009.08.028 NAD-dependent protein deacetylase sirtuin-1 5
33062169 10.1021/acsmedchemlett.9b00580 NAD-dependent protein deacetylase sirtuin-1 4
33062169 10.1021/acsmedchemlett.9b00580 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 3
19700324 10.1016/j.bmcl.2009.08.028 Unchecked 2
- 10.1039/C0MD00089B NAD-dependent protein deacetylase sirtuin-1 2
24900419 10.1021/ml300139n NAD-dependent protein deacylase sirtuin-6 1
33062169 10.1021/acsmedchemlett.9b00580 NAD-dependent protein deacetylase sirtuin-2 1
- 10.1039/C0MD00089B NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
- 10.1039/C0MD00089B NAD-dependent protein deacetylase sirtuin-2 1
23927550 10.1021/jm400438k NAD-dependent protein deacetylase sirtuin-1 1
23927550 10.1021/jm400438k NAD-dependent protein deacetylase sirtuin-2 1
23927550 10.1021/jm400438k NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
21080630 10.1021/jm100861p NAD-dependent protein deacetylase sirtuin-1 1
21080630 10.1021/jm100861p NAD-dependent protein deacetylase sirtuin-2 1
21080630 10.1021/jm100861p NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
21895016 10.1021/jm200590k Histone deacetylase 1
21895016 10.1021/jm200590k NAD-dependent protein deacetylase sirtuin-2 1
21895016 10.1021/jm200590k NAD-dependent protein deacetylase sirtuin-1 1
19700324 10.1016/j.bmcl.2009.08.028 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
19700324 10.1016/j.bmcl.2009.08.028 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine