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Compound Detail

CHEMBL4070149

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Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cccs4)cc3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4070149
Phase Preclinical
Structure Type MOL
InChI Key HUKQVZNTLUXOBR-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
5.72
ALogP
7
HBA
2
HBD
93.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24N4O3S2
MW 504.64
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.16

Activity Summary

IC50 3 meas. best 7.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 7.38 6.1067 42.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 42.0 nM 7.38 Inhibition of human SIRT2 28415012
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3410.0 nM 5.47 Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin)... 29957526
NAD-dependent protein deacetylase sirtuin-2 IC50 = 3388.44 nM 5.47 Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin)... 29957526

Literature References

PubMed DOI Target Context # Activities
28415012 10.1016/j.ejmech.2017.04.010 NAD-dependent protein deacetylase sirtuin-2 5
28415012 10.1016/j.ejmech.2017.04.010 MCF7 2
29957526 10.1016/j.ejmech.2018.06.041 NAD-dependent protein deacetylase sirtuin-2 2
28415012 10.1016/j.ejmech.2017.04.010 NAD-dependent protein deacetylase sirtuin-1 1
28415012 10.1016/j.ejmech.2017.04.010 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
28415012 10.1016/j.ejmech.2017.04.010 L02 1

Data from ChEMBL 36 via Core Engine