Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4159477

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3cccc(NC(=O)c4cnn(C)c4)c3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159477
Phase Preclinical
Structure Type MOL
InChI Key SLKIFBBCZNLTHR-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
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 -2.19

Activity Summary

IC50 2 meas. best 4.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 4.03 4.03 93325.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 93700.0 nM 4.03 Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin)... 29957526
NAD-dependent protein deacetylase sirtuin-2 IC50 = 93325.43 nM 4.03 Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin)... 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

Data from ChEMBL 36 via Core Engine