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Compound Detail

CHEMBL4170094

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Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)c4cnn(C)c4)cc3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170094
Phase Preclinical
Structure Type MOL
InChI Key NPUWKDPBMLZNJM-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
4.39
ALogP
8
HBA
2
HBD
111.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N6O3S
MW 502.60
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -2.20

Activity Summary

IC50 3 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 6.09 6.09 812.8 2
NCI-H441
CHEMBL1075542
 IC50 5.41 5.41 3930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 815.0 nM 6.09 Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin)... 29957526
NAD-dependent protein deacetylase sirtuin-2 IC50 = 812.83 nM 6.09 Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin)... 29957526
NCI-H441 IC50 = 3930.0 nM 5.41 Antiproliferative activity against human NCI-H441 cells after 72 hrs by MTT assa... 29957526

Literature References

PubMed DOI Target Context # Activities
29957526 10.1016/j.ejmech.2018.06.041 NCI-H441 9
29957526 10.1016/j.ejmech.2018.06.041 NAD-dependent protein deacetylase sirtuin-2 3
29957526 10.1016/j.ejmech.2018.06.041 NAD-dependent protein deacetylase sirtuin-1 1
29957526 10.1016/j.ejmech.2018.06.041 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
29957526 10.1016/j.ejmech.2018.06.041 NAD-dependent protein deacylase sirtuin-5, mitochondrial 1
29957526 10.1016/j.ejmech.2018.06.041 NAD-dependent protein deacylase sirtuin-6 1
29957526 10.1016/j.ejmech.2018.06.041 NAD-dependent protein deacetylase sirtuin-7 1

Data from ChEMBL 36 via Core Engine