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Compound Detail

CHEMBL4069287

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O=C(NO)c1ccc(Cn2c3c(c4ccccc42)S(=O)(=O)CC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4069287
Phase Preclinical
Structure Type MOL
InChI Key ZXADRTUZWSITDT-UHFFFAOYSA-N
9
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
2.14
ALogP
5
HBA
2
HBD
88.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16N2O4S
MW 356.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.99

Activity Summary

IC50 17 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.1 8.0933 8.0 3
Histone deacetylase 7
CHEMBL2716
 IC50 7.0 7.0 100.0 2
Histone deacetylase 9
CHEMBL4145
 IC50 7.0 6.85 100.0 2
Histone deacetylase 5
CHEMBL2563
 IC50 6.4 6.2 400.0 2
Histone deacetylase 4
CHEMBL3524
 IC50 6.22 6.11 600.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.0 5.86 1000.0 2
Histone deacetylase 1
CHEMBL325
 IC50 4.92 4.92 12000.0 2
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 4.89 4.89 13000.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 8.0 nM 8.1 Inhibition of HDAC6 (unknown origin) 28453994
Histone deacetylase 6 IC50 = 8.2 nM 8.09 Inhibition of recombinant full-length human HDAC6 expressed in baculovirus infec... 31414801
Histone deacetylase 6 IC50 = 8.2 nM 8.09 Inhibition of human HDAC6 using fluorogenic HDAC substrate incubated for 30 mins... 29133060
Histone deacetylase 7 IC50 = 100.0 nM 7.0 Inhibition of HDAC7 (unknown origin) 28453994
Histone deacetylase 7 IC50 = 100.0 nM 7.0 Inhibition of human HDAC7 using fluorogenic HDAC substrate incubated for 45 mins... 29133060
Histone deacetylase 9 IC50 = 100.0 nM 7.0 Inhibition of human HDAC9 using fluorogenic HDAC substrate incubated for 30 mins... 29133060
Histone deacetylase 9 IC50 = 200.0 nM 6.7 Inhibition of HDAC9 (unknown origin) 28453994
Histone deacetylase 5 IC50 = 400.0 nM 6.4 Inhibition of HDAC5 (unknown origin) 28453994
Histone deacetylase 4 IC50 = 600.0 nM 6.22 Inhibition of HDAC4 (unknown origin) 28453994
Histone deacetylase 8 IC50 = 1000.0 nM 6.0 Inhibition of human HDAC8 using fluorogenic HDAC substrate incubated for 60 mins... 29133060
Histone deacetylase 5 IC50 = 1000.0 nM 6.0 Inhibition of human HDAC5 using fluorogenic HDAC substrate incubated for 30 mins... 29133060
Histone deacetylase 4 IC50 = 1000.0 nM 6.0 Inhibition of human HDAC4 using fluorogenic HDAC substrate incubated for 30 mins... 29133060
Histone deacetylase 8 IC50 = 1900.0 nM 5.72 Inhibition of HDAC8 (unknown origin) 28453994
Histone deacetylase 1 IC50 = 12000.0 nM 4.92 Inhibition of HDAC1 (unknown origin) 28453994
Histone deacetylase 1 IC50 = 12000.0 nM 4.92 Inhibition of recombinant full length human HDAC1 expressed in Escherichia coli ... 31414801
Polyamine deacetylase HDAC10 IC50 = 13000.0 nM 4.89 Inhibition of HDAC10 (unknown origin) 28453994
Histone deacetylase 11 IC50 = 17000.0 nM 4.77 Inhibition of HDAC11 (unknown origin) 28453994

Literature References

PubMed DOI Target Context # Activities
31414801 10.1021/acs.jmedchem.9b00946 Histone deacetylase 1 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 1 1
29133060 10.1016/j.ejmech.2017.10.040 Polyamine deacetylase HDAC10 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 11 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 4 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 5 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 8 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 9 1
29133060 10.1016/j.ejmech.2017.10.040 Histone deacetylase 7 1
31414801 10.1021/acs.jmedchem.9b00946 Unchecked 1
31414801 10.1021/acs.jmedchem.9b00946 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 11 1
28453994 10.1016/j.ejmech.2017.04.013 Polyamine deacetylase HDAC10 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 9 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 8 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 7 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 6 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 5 1
28453994 10.1016/j.ejmech.2017.04.013 Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine