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Compound Detail

CHEMBL2203548

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C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)NC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2203548
Phase Preclinical
Structure Type MOL
InChI Key NASLGRREAVKNNT-FMIVXFBMSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

407.3
MW (Da)
4.07
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12Cl2N2O3S
MW 407.28
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.63

Activity Summary

IC50 8 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NAD-dependent protein deacylase sirtuin-5, mitochondrial
CHEMBL2163183
 IC50 5.64 5.12 2300.0 2
NAD-dependent protein deacetylase sirtuin-2
CHEMBL4462
 IC50 5.55 5.2775 2800.0 4
NAD-dependent protein deacetylase sirtuin-1
CHEMBL4506
 IC50 5.3 5.29 5000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 2300.0 nM 5.64 Inhibition of SIRT5 using ZK(suc)A substrate after 1 hr by homogeneous fluoresce... 24900427
NAD-dependent protein deacetylase sirtuin-2 IC50 = 2800.0 nM 5.55 Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by flu... -
NAD-dependent protein deacetylase sirtuin-2 IC50 = 2818.38 nM 5.55 Inhibition of human recombinant Sirt2 using ZMAL as substrate after 4 hrs by flu... -
NAD-dependent protein deacetylase sirtuin-1 IC50 = 5000.0 nM 5.3 Inhibition of sirtuin 1 (unknown origin) 30342425
NAD-dependent protein deacetylase sirtuin-1 IC50 = 5300.0 nM 5.28 Inhibition of recombinant SIRT1 using ZMAL substrate after 4 hrs by homogeneous ... 24900427
NAD-dependent protein deacetylase sirtuin-2 IC50 = 9700.0 nM 5.01 Inhibition of recombinant SIRT2 using ZMAL substrate after 4 hrs by homogeneous ... 24900427
NAD-dependent protein deacetylase sirtuin-2 IC50 = 10000.0 nM 5.0 Inhibition of sirtuin 2 (unknown origin) 30342425
NAD-dependent protein deacylase sirtuin-5, mitochondrial IC50 = 25200.0 nM 4.6 Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Esch... 29494161

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C1MD00214G NAD-dependent protein deacetylase sirtuin-2 2
24900427 10.1021/ml3002709 NAD-dependent protein deacetylase sirtuin-3, mitochondrial 1
24900427 10.1021/ml3002709 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 deacylase sirtuin-5, mitochondrial 1
29494161 10.1021/acs.jmedchem.7b01648 NAD-dependent protein deacylase sirtuin-5, mitochondrial 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