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Compound Detail

CHEMBL3110003

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O=C(NO)C1c2ccccc2-c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3110003
Phase Preclinical
Structure Type MOL
InChI Key LEYJMVDNPXDXSO-UHFFFAOYSA-N
9
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

225.2
MW (Da)
2.30
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11NO2
MW 225.25
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.30

Activity Summary

IC50 16 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 7
CHEMBL2716
 IC50 7.16 7.16 70.0 2
Histone deacetylase 9
CHEMBL4145
 IC50 6.92 6.92 120.0 2
Histone deacetylase 5
CHEMBL2563
 IC50 6.82 6.82 150.0 2
Histone deacetylase 4
CHEMBL3524
 IC50 6.51 6.3333 310.0 3
Unchecked
CHEMBL612545
 IC50 6.11 6.11 770.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 5.31 5.31 4900.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 4.82 4.815 15000.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 4.41 4.41 39000.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 4.41 4.41 38900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 7 IC50 = 70.0 nM 7.16 Inhibition of human recombinant HDAC7 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 7 IC50 = 70.0 nM 7.16 Inhibition of human N-terminal GST-tagged HDAC7 (518 to end residues) expressed ... 30463802
Histone deacetylase 9 IC50 = 120.0 nM 6.92 Inhibition of human recombinant HDAC9 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 9 IC50 = 120.0 nM 6.92 Inhibition of human C-terminal His-tagged HDAC9 (604 to 1066 residues) expressed... 30463802
Histone deacetylase 5 IC50 = 150.0 nM 6.82 Inhibition of human recombinant HDAC5 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 5 IC50 = 150.0 nM 6.82 Inhibition of human C-terminal His-tagged HDAC5 catalytic domain (656 to 1122 re... 30463802
Histone deacetylase 4 IC50 = 310.0 nM 6.51 Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as subs... 24261862
Histone deacetylase 4 IC50 = 330.0 nM 6.48 Inhibition of HDAC4 catalytic domain (648 to 1057 residues) (unknown origin) usi... 30463802
Unchecked IC50 = 770.0 nM 6.11 Inhibition of HDAC class 2a/HDAC8 in human Jurkat cells using Boc-Lys-TFA as sub... 30463802
Histone deacetylase 4 IC50 = 970.0 nM 6.01 Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate in... 24261862
Histone deacetylase 6 IC50 = 4900.0 nM 5.31 Inhibition of human recombinant full length HDAC6 after 60 mins by fluorescence ... 24261862
Histone deacetylase 6 IC50 = 4900.0 nM 5.31 Inhibition of recombinant human HDAC6 expressed in HEK293 cells using Lys-Ac-AMC... 30463802
Histone deacetylase 8 IC50 = 15000.0 nM 4.82 Inhibition of human recombinant full length HDAC8 using Boc_Lys_TFA as substrate... 24261862
Histone deacetylase 8 IC50 = 15500.0 nM 4.81 Inhibition of human full length C-terminal His-tagged HDAC8 expressed in baculov... 30463802
Histone deacetylase 3 IC50 = 39000.0 nM 4.41 Inhibition of human recombinant full length HDAC3-NCoR2 using Lys_Ac_AMC as subs... 24261862
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 38900.0 nM 4.41 Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-termin... 30463802

Literature References

PubMed DOI Target Context # Activities
24261862 10.1021/jm4011884 Histone deacetylase 4 3
30463802 10.1016/j.bmcl.2018.11.009 Unchecked 2
24261862 10.1021/jm4011884 Histone deacetylase 8 1
24261862 10.1021/jm4011884 Histone deacetylase 6 1
24261862 10.1021/jm4011884 Histone deacetylase 3 1
24261862 10.1021/jm4011884 Histone deacetylase 9 1
24261862 10.1021/jm4011884 Histone deacetylase 7 1
24261862 10.1021/jm4011884 Histone deacetylase 5 1
30463802 10.1016/j.bmcl.2018.11.009 Histone deacetylase 6 1
30463802 10.1016/j.bmcl.2018.11.009 Histone deacetylase 8 1
30463802 10.1016/j.bmcl.2018.11.009 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
30463802 10.1016/j.bmcl.2018.11.009 Histone deacetylase 9 1
30463802 10.1016/j.bmcl.2018.11.009 Histone deacetylase 7 1
30463802 10.1016/j.bmcl.2018.11.009 Histone deacetylase 5 1
30463802 10.1016/j.bmcl.2018.11.009 Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine