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Compound Detail

CHEMBL1795371

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O=C1NC(=S)NC(=O)C1=Cc1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1795371
Phase Preclinical
Structure Type MOL
InChI Key WCHLHTXYKWJEJW-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
2.27
ALogP
3
HBA
2
HBD
58.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12N2O2S
MW 308.36
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.75

Activity Summary

IC50 10 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.06 5.06 8700.0 5
NAD-dependent protein deacylase sirtuin-5, mitochondrial
CHEMBL2163183
 IC50 4.52 4.52 30000.0 1
NAD-dependent protein deacetylase sirtuin-3, mitochondrial
CHEMBL4461
 IC50 4.39 4.39 40300.0 1
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 4.3 4.2933 50500.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacetylase sirtuin-2 IC50 = 8700.0 nM 5.06 Inhibition of human Sirt2 21316248
NAD-dependent protein deacetylase sirtuin-2 IC50 = 8700.0 nM 5.06 Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous ... 24900427
NAD-dependent protein deacetylase sirtuin-2 IC50 = 8700.0 nM 5.06 Inhibition of recombinant human N-terminal His6-tagged SIRT-2 using ZMAL as subs... -
NAD-dependent protein deacetylase sirtuin-2 IC50 = 8700.0 nM 5.06 Inhibition of human N-terminal 6His-tagged SIRT2 assessed as inhibition of deace... 27153347
NAD-dependent protein deacetylase sirtuin-2 IC50 = 8700.0 nM 5.06 Inhibition of sirtuin 2 (unknown origin) 30342425
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 30000.0 nM 4.52 Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluoresce... 24900427
NAD-dependent protein deacetylase sirtuin-3, mitochondrial IC50 = 40300.0 nM 4.39 Inhibition of recombinant SIRT3 using ZMAL substrate after 4 hrs by homogeneous ... 24900427
NAD-dependent protein deacetylase sirtuin-1 IC50 = 50500.0 nM 4.3 Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous ... 24900427
NAD-dependent protein deacetylase sirtuin-1 IC50 = 51000.0 nM 4.29 Inhibition of recombinant human SIRT1 assessed as inhibition of deacetylase acti... 27153347
NAD-dependent protein deacetylase sirtuin-1 IC50 = 51000.0 nM 4.29 Inhibition of sirtuin 1 (unknown origin) 30342425

Literature References

PubMed DOI Target Context # Activities
21316248 10.1016/j.bmc.2011.01.029 NAD-dependent protein deacetylase sirtuin-2 1
24900427 10.1021/ml3002709 NAD-dependent protein deacetylase sirtuin-1 1
24900427 10.1021/ml3002709 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
24900427 10.1021/ml3002709 NAD-dependent protein deacylase sirtuin-5, mitochondrial 1
24900427 10.1021/ml3002709 NAD-dependent protein deacetylase sirtuin-2 1
- 10.1039/C1MD00199J Unchecked 1
- 10.1039/C1MD00199J NAD-dependent protein deacetylase sirtuin-2 1
27153347 10.1016/j.ejmech.2016.04.063 NAD-dependent protein deacetylase sirtuin-1 1
27153347 10.1016/j.ejmech.2016.04.063 NAD-dependent protein deacetylase sirtuin-2 1
30342425 10.1016/j.ejmech.2018.10.028 NAD-dependent protein deacetylase sirtuin-1 1
30342425 10.1016/j.ejmech.2018.10.028 NAD-dependent protein deacetylase sirtuin-2 1

Data from ChEMBL 36 via Core Engine