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Compound Detail

CHEMBL484073

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O=C(/C=C/c1ccc2cccnc2c1)NCCCCCC(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL484073
Phase Preclinical
Structure Type MOL
InChI Key IXKLILPHPNZHNB-CSKARUKUSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
2.43
ALogP
4
HBA
3
HBD
91.3
PSA (Ų)
0.30
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 C18H21N3O3
MW 327.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.36

Activity Summary

IC50 11 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2
CHEMBL1937
 IC50 8.6 8.6 2.5 1
Histone deacetylase 9
CHEMBL4145
 IC50 8.55 8.55 2.8 1
Histone deacetylase 1
CHEMBL325
 IC50 8.54 8.54 2.9 1
Histone deacetylase 7
CHEMBL2716
 IC50 8.52 8.52 3.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 8.47 8.47 3.4 1
Histone deacetylase 4
CHEMBL3524
 IC50 8.28 8.28 5.3 1
Histone deacetylase 3
CHEMBL1829
 IC50 8.17 8.17 6.7 1
Histone deacetylase 5
CHEMBL2563
 IC50 8.12 8.12 7.6 1
Histone deacetylase
CHEMBL2093865
 IC50 8.05 8.05 9.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.69 5.69 2028.3 1
HeLa
CHEMBL399
 IC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2 IC50 = 2.5 nM 8.6 Inhibition of human recombinant HDAC2 18672316
Histone deacetylase 9 IC50 = 2.8 nM 8.55 Inhibition of human recombinant HDAC9 18672316
Histone deacetylase 1 IC50 = 2.9 nM 8.54 Inhibition of human recombinant HDAC1 18672316
Histone deacetylase 7 IC50 = 3.0 nM 8.52 Inhibition of human recombinant HDAC7 18672316
Histone deacetylase 6 IC50 = 3.4 nM 8.47 Inhibition of human recombinant HDAC6 18672316
Histone deacetylase 4 IC50 = 5.3 nM 8.28 Inhibition of human recombinant HDAC4 18672316
Histone deacetylase 3 IC50 = 6.7 nM 8.17 Inhibition of human recombinant HDAC3 18672316
Histone deacetylase 5 IC50 = 7.6 nM 8.12 Inhibition of human recombinant HDAC5 18672316
Histone deacetylase IC50 = 9.0 nM 8.05 Inhibition of HDAC from human HeLa cells 18672316
Histone deacetylase 8 IC50 = 2028.3 nM 5.69 Inhibition of human recombinant HDAC8 18672316
HeLa IC50 = 12300.0 nM 4.91 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 P388 2
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

Data from ChEMBL 36 via Core Engine