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Compound Detail

CHEMBL109654

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

Basic Information

ChEMBL ID CHEMBL109654
Phase Preclinical
Structure Type MOL
InChI Key IFUHTURYMZWNNJ-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

223.3
MW (Da)
3.12
ALogP
2
HBA
2
HBD
29.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17NOS
MW 223.34
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.88

Activity Summary

IC50 10 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.17 7.17 67.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.43 6.43 370.0 3
Histone deacetylase 11
CHEMBL3310
 IC50 6.18 6.18 659.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.14 6.14 725.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.1 6.1 791.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.91 5.91 1220.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.87 5.87 1360.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.65 5.65 2220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 67.0 nM 7.17 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase IC50 = 370.0 nM 6.43 In vitro inhibitory activity against human histone deacetylase (HDAC) using HeLa... 15149697
Histone deacetylase IC50 = 370.0 nM 6.43 Inhibitory concentration against human histone deacetylase 15715470
Histone deacetylase IC50 = 370.0 nM 6.43 Inhibition of HDAC from human HeLa cells 18247554
Histone deacetylase 11 IC50 = 659.0 nM 6.18 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 3 IC50 = 725.0 nM 6.14 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 1 IC50 = 791.0 nM 6.1 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Polyamine deacetylase HDAC10 IC50 = 1220.0 nM 5.91 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 8 IC50 = 1360.0 nM 5.87 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Histone deacetylase 2 IC50 = 2220.0 nM 5.65 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084

Literature References

PubMed DOI Target Context # Activities
15149697 10.1016/j.bmcl.2004.03.063 Histone deacetylase 1
15715470 10.1021/jm049207j Histone deacetylase 1
18247554 10.1021/jm7011408 Histone deacetylase 1
25233084 10.1021/jm5008209 Polyamine deacetylase HDAC10 1
25233084 10.1021/jm5008209 Histone deacetylase 11 1
25233084 10.1021/jm5008209 Histone deacetylase 2 1
25233084 10.1021/jm5008209 Histone deacetylase 1 1
25233084 10.1021/jm5008209 Histone deacetylase 3 1
25233084 10.1021/jm5008209 Histone deacetylase 6 1
25233084 10.1021/jm5008209 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine