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Compound Detail

CHEMBL5274004

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CN(CCc1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274004
Phase Preclinical
Structure Type MOL
InChI Key VLCXJLKMJMKPJC-ZHACJKMWSA-N
9
Targets
15
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.07
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O4S
MW 360.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.95

Activity Summary

IC50 15 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2
CHEMBL1937
 IC50 9.7 8.6 0.2 2
Histone deacetylase 3
CHEMBL1829
 IC50 8.47 8.47 3.4 2
Histone deacetylase 6
CHEMBL1865
 IC50 8.3 8.3 5.0 2
Histone deacetylase 1
CHEMBL325
 IC50 8.3 8.3 5.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.82 6.82 150.0 2
Histone deacetylase 4
CHEMBL3524
 IC50 6.3 6.3 500.0 2
Histone deacetylase 5
CHEMBL2563
 IC50 4.97 4.97 10730.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.77 4.77 16900.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.35 4.35 44490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2 IC50 = 0.2 nM 9.7 Inhibition of HDAC2 (unknown origin) 27318122
Histone deacetylase 3 IC50 = 3.4 nM 8.47 Inhibition of HDAC3 (unknown origin) 27318122
Histone deacetylase 3 IC50 = 3.4 nM 8.47 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 1 IC50 = 5.0 nM 8.3 Inhibition of HDAC1 (unknown origin) 27318122
Histone deacetylase 6 IC50 = 5.0 nM 8.3 Inhibition of HDAC6 (unknown origin) 27318122
Histone deacetylase 1 IC50 = 5.0 nM 8.3 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 6 IC50 = 5.0 nM 8.3 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 2 IC50 = 32.0 nM 7.5 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 8 IC50 = 150.0 nM 6.82 Inhibition of HDAC8 (unknown origin) 27318122
Histone deacetylase 8 IC50 = 150.0 nM 6.82 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 4 IC50 = 500.0 nM 6.3 Inhibition of HDAC4 (unknown origin) 27318122
Histone deacetylase 4 IC50 = 500.0 nM 6.3 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 5 IC50 = 10730.0 nM 4.97 Inhibition of HDAC5 (unknown origin) 27318122
Histone deacetylase 9 IC50 = 16900.0 nM 4.77 Inhibition of HDAC9 (unknown origin) 27318122
Histone deacetylase 7 IC50 = 44490.0 nM 4.35 Inhibition of HDAC7 (unknown origin) 27318122

Literature References

PubMed DOI Target Context # Activities
27318122 10.1016/j.ejmech.2016.05.047 Histone deacetylase 1 1
27318122 10.1016/j.ejmech.2016.05.047 Histone deacetylase 2 1
27318122 10.1016/j.ejmech.2016.05.047 Histone deacetylase 3 1
27318122 10.1016/j.ejmech.2016.05.047 Histone deacetylase 4 1
27318122 10.1016/j.ejmech.2016.05.047 Histone deacetylase 5 1
27318122 10.1016/j.ejmech.2016.05.047 Histone deacetylase 6 1
27318122 10.1016/j.ejmech.2016.05.047 Histone deacetylase 7 1
27318122 10.1016/j.ejmech.2016.05.047 Histone deacetylase 8 1
27318122 10.1016/j.ejmech.2016.05.047 Histone deacetylase 9 1

Data from ChEMBL 36 via Core Engine