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Compound Detail

CHEMBL490018

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CC(/C=C/c1ccccc1)=C\C(=O)NCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490018
Phase Preclinical
Structure Type MOL
InChI Key FIMYEORZUZGRFU-TVYVBBRWSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
2.83
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.22
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 C18H24N2O3
MW 316.40
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.37

Activity Summary

IC50 11 meas. best 8.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2
CHEMBL1937
 IC50 8.51 8.51 3.1 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.46 8.46 3.5 1
Histone deacetylase 1
CHEMBL325
 IC50 8.46 8.46 3.5 1
Histone deacetylase 4
CHEMBL3524
 IC50 8.43 8.43 3.7 1
Histone deacetylase 9
CHEMBL4145
 IC50 8.38 8.38 4.2 1
Histone deacetylase 7
CHEMBL2716
 IC50 8.36 8.36 4.4 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.28 8.28 5.3 1
Histone deacetylase
CHEMBL2093865
 IC50 7.64 7.61 23.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.67 5.67 2116.3 1
HeLa
CHEMBL399
 IC50 5.32 5.32 4800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2 IC50 = 3.1 nM 8.51 Inhibition of human recombinant HDAC2 18672316
Histone deacetylase 1 IC50 = 3.5 nM 8.46 Inhibition of human recombinant HDAC1 18672316
Histone deacetylase 6 IC50 = 3.5 nM 8.46 Inhibition of human recombinant HDAC6 18672316
Histone deacetylase 4 IC50 = 3.7 nM 8.43 Inhibition of human recombinant HDAC4 18672316
Histone deacetylase 9 IC50 = 4.2 nM 8.38 Inhibition of human recombinant HDAC9 18672316
Histone deacetylase 7 IC50 = 4.4 nM 8.36 Inhibition of human recombinant HDAC7 18672316
Histone deacetylase 3 IC50 = 5.3 nM 8.28 Inhibition of human recombinant HDAC3 18672316
Histone deacetylase IC50 = 23.0 nM 7.64 Inhibition of HDAC from human HeLa cells 18672316
Histone deacetylase IC50 = 26.0 nM 7.58 Inhibition of HDAC expressed in human HeLa cells after 1 hr by fluorescence anal... 22326398
Histone deacetylase 8 IC50 = 2116.3 nM 5.67 Inhibition of human recombinant HDAC8 18672316
HeLa IC50 = 4800.0 nM 5.32 Antiproliferative activity against human HeLa cells after 4 hrs by WST-1 assay 18672316

Literature References

PubMed DOI Target Context # Activities
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 1 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 2 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 3 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 4 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 5 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 6 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 7 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 8 1
18672316 10.1016/j.ejmech.2008.06.020 Histone deacetylase 9 1
18672316 10.1016/j.ejmech.2008.06.020 HeLa 1
22326398 10.1016/j.bmcl.2012.01.072 Histone deacetylase 1
22326398 10.1016/j.bmcl.2012.01.072 Trypanosoma brucei 1

Data from ChEMBL 36 via Core Engine