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Compound Detail

CHEMBL4079541

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O=C(NO)c1ccc(CN(CCO)C(=O)Cc2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4079541
Phase Preclinical
Structure Type MOL
InChI Key GTFAUKGKYICUDS-UHFFFAOYSA-N
11
Targets
14
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
1.37
ALogP
4
HBA
3
HBD
89.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N2O4
MW 328.37
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.25

Activity Summary

IC50 14 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.6 7.1767 25.0 3
Histone deacetylase 8
CHEMBL3192
 IC50 6.4 6.4 400.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 6.16 6.16 700.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.1 6.025 800.0 2
Histone deacetylase 7
CHEMBL2716
 IC50 5.96 5.96 1100.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.68 5.68 2100.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.66 5.66 2200.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 5.66 5.66 2200.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.43 5.43 3700.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 5.28 5.28 5300.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 25.0 nM 7.6 Inhibition of human HDAC6 after 15 mins by trypsin-coupled fluorescence assay 28453994
Histone deacetylase 6 IC50 = 31.0 nM 7.51 Inhibition of recombinant human full length N-terminal GST-tagged HDAC6 expresse... 31414801
Histone deacetylase 6 IC50 = 376.0 nM 6.42 Inhibition of HDAC6 (unknown origin) 30594678
Histone deacetylase 8 IC50 = 400.0 nM 6.4 Inhibition of human HDAC8 after 15 mins by trypsin-coupled fluorescence assay 28453994
Polyamine deacetylase HDAC10 IC50 = 700.0 nM 6.16 Inhibition of human HDAC10 after 15 mins by trypsin-coupled fluorescence assay 28453994
Histone deacetylase 1 IC50 = 800.0 nM 6.1 Inhibition of human HDAC1 after 15 mins by trypsin-coupled fluorescence assay 28453994
Histone deacetylase 7 IC50 = 1100.0 nM 5.96 Inhibition of human HDAC7 after 15 mins by trypsin-coupled fluorescence assay 28453994
Histone deacetylase 1 IC50 = 1130.0 nM 5.95 Inhibition of recombinant human full length C-terminal His/FLAG-tagged HDAC1 exp... 31414801
Histone deacetylase 3 IC50 = 2100.0 nM 5.68 Inhibition of human HDAC3 after 15 mins by by trypsin-coupled fluorescence assay 28453994
Histone deacetylase 2 IC50 = 2200.0 nM 5.66 Inhibition of human HDAC2 after 15 mins by trypsin-coupled fluorescence assay 28453994
Histone deacetylase 4 IC50 = 2200.0 nM 5.66 Inhibition of human HDAC4 after 15 mins by trypsin-coupled fluorescence assay 28453994
Histone deacetylase 11 IC50 = 3700.0 nM 5.43 Inhibition of human HDAC11 after 15 mins by trypsin-coupled fluorescence assay 28453994
Histone deacetylase 9 IC50 = 5300.0 nM 5.28 Inhibition of human HDAC9 after 15 mins by trypsin-coupled fluorescence assay 28453994
Histone deacetylase 5 IC50 = 9500.0 nM 5.02 Inhibition of human HDAC5 after 15 mins by trypsin-coupled fluorescence assay 28453994

Literature References

PubMed DOI Target Context # Activities
28453994 10.1016/j.ejmech.2017.04.013 Unchecked 10
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 6 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 1 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 2 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 3 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 4 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 5 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 7 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 8 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 9 1
28453994 10.1016/j.ejmech.2017.04.013 Polyamine deacetylase HDAC10 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 11 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 1 1
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 6 1
31414801 10.1021/acs.jmedchem.9b00946 Unchecked 1
30594678 10.1016/j.ejmech.2018.12.039 Histone deacetylase 6 1

Data from ChEMBL 36 via Core Engine