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Compound Detail

CHEMBL1162969

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CN(c1ccccc1)S(=O)(=O)c1cccc(/C=C/C(=O)NO)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1162969
Phase Preclinical
Structure Type MOL
InChI Key XDGZMSJUKYHOFR-ZHACJKMWSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
2.03
ALogP
4
HBA
2
HBD
86.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N2O4S
MW 332.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.10

Activity Summary

IC50 9 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.39 8.39 4.1 1
Histone deacetylase 3
CHEMBL1829
 IC50 7.86 7.86 13.7 1
Histone deacetylase 1
CHEMBL325
 IC50 7.75 7.75 17.8 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.28 7.28 52.9 1
Histone deacetylase
CHEMBL2093865
 IC50 6.32 6.32 476.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 6.03 6.03 925.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 5.7 5.7 2017.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.42 5.42 3831.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.1 5.1 7951.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 4.1 nM 8.39 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 3 IC50 = 13.7 nM 7.86 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 1 IC50 = 17.8 nM 7.75 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 2 IC50 = 52.9 nM 7.28 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase IC50 = 476.0 nM 6.32 Inhibition of HDAC from human HeLa cells 18247554
Histone deacetylase 8 IC50 = 925.0 nM 6.03 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 7 IC50 = 2017.0 nM 5.7 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 4 IC50 = 3831.0 nM 5.42 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -
Histone deacetylase 5 IC50 = 7951.0 nM 5.1 HDAC Inhibition Assay: All histone deacetylases were purchased from BPS Bioscien... -

Literature References

PubMed DOI Target Context # Activities
18247554 10.1021/jm7011408 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine