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Compound Detail

CHEMBL419758

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O=C(CCCCCCS)Nc1nc(-c2ccccc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL419758
Phase Preclinical
Structure Type MOL
InChI Key LUXAHBUKMVESIS-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

320.5
MW (Da)
4.63
ALogP
4
HBA
2
HBD
42.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H20N2OS2
MW 320.48
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 7.5
EC50 1 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 IC50 7.5 7.5 32.0 1
Histone deacetylase 6
CHEMBL2878
 IC50 7.39 7.39 41.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.32 7.22 48.0 3
Histone deacetylase 9
CHEMBL4145
 IC50 7.09 7.09 82.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.77 6.77 170.0 2
Histone deacetylase 6
CHEMBL1865
 IC50 6.64 6.64 230.0 1
NCI-H460
CHEMBL396
 EC50 5.12 5.12 7600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 IC50 = 32.0 nM 7.5 Inhibition of human recombinant HDAC4 expressed in 293 cells 17929798
Histone deacetylase 6 IC50 = 41.0 nM 7.39 Inhibition of mouse recombinant HDAC6 expressed in 293 cells 17929798
Histone deacetylase 1 IC50 = 48.0 nM 7.32 Inhibition of HDAC1 17257837
Histone deacetylase 1 IC50 = 48.0 nM 7.32 Inhibition of human recombinant HDAC1 expressed in NIH3T3 cells 17929798
Histone deacetylase 9 IC50 = 82.0 nM 7.09 Inhibition of human HDAC9 by HDAC-Glo assay 24900884
Histone deacetylase 1 IC50 = 96.0 nM 7.02 Inhibition of human HDAC1 by HDAC-Glo assay 24900884
Histone deacetylase IC50 = 170.0 nM 6.77 In vitro inhibitory activity against human histone deacetylase (HDAC) using HeLa... 15149697
Histone deacetylase IC50 = 170.0 nM 6.77 Inhibitory concentration against human histone deacetylase 15715470
Histone deacetylase 6 IC50 = 230.0 nM 6.64 Inhibition of human HDAC6 by HDAC-Glo assay 24900884
NCI-H460 EC50 = 7600.0 nM 5.12 Inhibition of NCI-H460 cell proliferation (mean) 17257837

Literature References

PubMed DOI Target Context # Activities
17929798 10.1021/jm7009217 Unchecked 2
15149697 10.1016/j.bmcl.2004.03.063 Histone deacetylase 1
15715470 10.1021/jm049207j Histone deacetylase 1
17257837 10.1016/j.bmcl.2006.12.117 Histone deacetylase 1 1
17257837 10.1016/j.bmcl.2006.12.117 NCI-H460 1
17257837 10.1016/j.bmcl.2006.12.117 MDA-MB-231 1
17929798 10.1021/jm7009217 Histone deacetylase 1 1
17929798 10.1021/jm7009217 Histone deacetylase 4 1
17929798 10.1021/jm7009217 Histone deacetylase 6 1
24900884 10.1021/ml500024s Histone deacetylase 6 1
24900884 10.1021/ml500024s Histone deacetylase 1 1
24900884 10.1021/ml500024s Histone deacetylase 9 1

Data from ChEMBL 36 via Core Engine