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

CHEMBL325676

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
O=C(CCCCCCS)Nc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325676
Phase Preclinical
Structure Type MOL
InChI Key CFKBMXXDXYFDET-UHFFFAOYSA-N
8
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

237.4
MW (Da)
3.51
ALogP
2
HBA
2
HBD
29.1
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H19NOS
MW 237.37
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.83

Activity Summary

IC50 17 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.72 7.425 19.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 7.24 6.565 58.0 2
Histone deacetylase
CHEMBL2093865
 IC50 7.24 6.7733 58.0 6
Histone deacetylase 1
CHEMBL325
 IC50 7.24 6.8133 58.0 3
Histone deacetylase 3
CHEMBL1829
 IC50 6.7 6.7 201.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 6.58 6.58 262.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.57 6.57 270.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.97 5.97 1070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 19.0 nM 7.72 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase IC50 = 58.0 nM 7.24 Inhibition of HDAC in human HeLa cell nuclear extract using Boc-Lys(Ac)-AMC as s... 26814680
Histone deacetylase 1 IC50 = 58.0 nM 7.24 Inhibition of HDAC1 in human HeLa nuclear extract 37276138
Histone deacetylase 2 IC50 = 58.0 nM 7.24 Inhibition of HDAC2 in human HeLa nuclear extract 37276138
Histone deacetylase 6 IC50 = 74.0 nM 7.13 Inhibition of recombinant human HDAC6 using Boc-Lys(Ac)-AMC as substrate preincu... 26814680
Histone deacetylase 3 IC50 = 201.0 nM 6.7 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase IC50 = 210.0 nM 6.68 Inhibition of HDAC from human HeLa cells 18247554
Histone deacetylase IC50 = 210.0 nM 6.68 Inhibition of HDAC in human HeLa nuclear extract 37276138
Histone deacetylase IC50 = 210.0 nM 6.68 Inhibition of HDAC in human HeLa cells 20223566
Histone deacetylase IC50 = 210.0 nM 6.68 Inhibitory concentration against human histone deacetylase 15715470
Histone deacetylase IC50 = 210.0 nM 6.68 In vitro inhibitory activity against human histone deacetylase (HDAC) using HeLa... 15149697
Histone deacetylase 1 IC50 = 218.0 nM 6.66 Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate preincu... 26814680
Histone deacetylase 11 IC50 = 262.0 nM 6.58 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Polyamine deacetylase HDAC10 IC50 = 270.0 nM 6.57 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 1 IC50 = 288.0 nM 6.54 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 8 IC50 = 1070.0 nM 5.97 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Histone deacetylase 2 IC50 = 1300.0 nM 5.89 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084

Literature References

PubMed DOI Target Context # Activities
15715470 10.1021/jm049207j Histone deacetylase 2
37276138 10.1021/acs.jmedchem.3c00226 Histone deacetylase 2 1
15149697 10.1016/j.bmcl.2004.03.063 Histone deacetylase 1
37276138 10.1021/acs.jmedchem.3c00226 Histone deacetylase 1 1
37276138 10.1021/acs.jmedchem.3c00226 Histone deacetylase 1
26814680 10.1016/j.ejmech.2016.01.013 NON-PROTEIN TARGET 1
26814680 10.1016/j.ejmech.2016.01.013 MCF7 1
26814680 10.1016/j.ejmech.2016.01.013 Histone deacetylase 6 1
26814680 10.1016/j.ejmech.2016.01.013 Histone deacetylase 1
26814680 10.1016/j.ejmech.2016.01.013 Histone deacetylase 1 1
25233084 10.1021/jm5008209 Histone deacetylase 8 1
25233084 10.1021/jm5008209 Histone deacetylase 6 1
25233084 10.1021/jm5008209 Histone deacetylase 3 1
25233084 10.1021/jm5008209 Histone deacetylase 1 1
25233084 10.1021/jm5008209 Histone deacetylase 2 1
25233084 10.1021/jm5008209 Histone deacetylase 11 1
25233084 10.1021/jm5008209 Polyamine deacetylase HDAC10 1
20223566 10.1016/j.ejmech.2010.02.030 Histone deacetylase 1
18247554 10.1021/jm7011408 NCI-H460 1
18247554 10.1021/jm7011408 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine