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Compound Detail

CHEMBL3356932

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O=C(CCCCCCS)NCc1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356932
Phase Preclinical
Structure Type MOL
InChI Key USHSMQJPFGHNIF-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
4.20
ALogP
2
HBA
2
HBD
29.1
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 C15H20F3NOS
MW 319.39
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -0.94

Activity Summary

IC50 7 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 6.43 6.43 373.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.68 5.68 2070.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.57 5.57 2710.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.28 5.28 5300.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.22 5.22 5960.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.2 5.2 6290.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.71 4.71 19400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 373.0 nM 6.43 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Histone deacetylase 11 IC50 = 2070.0 nM 5.68 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 3 IC50 = 2710.0 nM 5.57 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 6 IC50 = 5300.0 nM 5.28 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 1 IC50 = 5960.0 nM 5.22 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Polyamine deacetylase HDAC10 IC50 = 6290.0 nM 5.2 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 2 IC50 = 19400.0 nM 4.71 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084

Literature References

PubMed DOI Target Context # Activities
25233084 10.1021/jm5008209 Polyamine deacetylase HDAC10 1
25233084 10.1021/jm5008209 Histone deacetylase 11 1
25233084 10.1021/jm5008209 Histone deacetylase 1 1
25233084 10.1021/jm5008209 Histone deacetylase 2 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