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Compound Detail

CHEMBL3356936

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Cc1cccc(CCNC(=O)CCCCCCS)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3356936
Phase Preclinical
Structure Type MOL
InChI Key SWLGNYUDHVEWKG-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
3.53
ALogP
2
HBA
2
HBD
29.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H25NOS
MW 279.45
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.62

Activity Summary

IC50 7 meas. best 6.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 6.61 6.61 246.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.73 5.73 1870.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.58 5.58 2600.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.57 5.57 2710.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.49 5.49 3210.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.41 5.41 3930.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.97 4.97 10700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 246.0 nM 6.61 Inhibition of HDAC8 (unknown origin) using fluorogenic tetrapeptide RHK(Ac)K(Ac)... 25233084
Histone deacetylase 11 IC50 = 1870.0 nM 5.73 Inhibition of HDAC11 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 3 IC50 = 2600.0 nM 5.58 Inhibition of HDAC3 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 6 IC50 = 2710.0 nM 5.57 Inhibition of HDAC6 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Histone deacetylase 1 IC50 = 3210.0 nM 5.49 Inhibition of HDAC1 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084
Polyamine deacetylase HDAC10 IC50 = 3930.0 nM 5.41 Inhibition of HDAC10 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) su... 25233084
Histone deacetylase 2 IC50 = 10700.0 nM 4.97 Inhibition of HDAC2 (unknown origin) using fluorogenic tetrapeptide RHKK(Ac) sub... 25233084

Literature References

PubMed DOI Target Context # Activities
25233084 10.1021/jm5008209 Histone deacetylase 8 1
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

Data from ChEMBL 36 via Core Engine