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Compound Detail

CHEMBL2170166

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O=C(NO)c1ccc(Cn2c3ccccc3c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2170166
Phase Preclinical
Structure Type MOL
InChI Key CASUOFRPUDPLQN-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
3.96
ALogP
3
HBA
2
HBD
54.3
PSA (Ų)
0.44
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 C20H16N2O2
MW 316.36
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.69

Activity Summary

IC50 7 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.72 7.6133 19.0 3
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.7 5.55 1995.3 2
Histone deacetylase 1
CHEMBL325
 IC50 4.96 4.96 10900.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 19.0 nM 7.72 Activity Assay: HDAC assay is performed using fluorescently-labeled acetylated s... -
Histone deacetylase 6 IC50 = 19.0 nM 7.72 Inhibition of recombinant human HDAC6 using fluorogenic RHKKAc peptide as substr... 20614936
Histone deacetylase 6 IC50 = 39.81 nM 7.4 Inhibition of dye-labeled tracer binding to HDAC6 (unknown origin) transfected i... 30964290
Polyamine deacetylase HDAC10 IC50 = 1995.26 nM 5.7 Inhibition of tubastatin-Alexa647-tracer binding to recombinant GST-tagged HDAC1... 30964290
Polyamine deacetylase HDAC10 IC50 = 3981.07 nM 5.4 Inhibition of dye-labeled tracer binding to HDAC10 (unknown origin) transfected ... 30964290
Histone deacetylase 1 IC50 = 10900.0 nM 4.96 Activity Assay: HDAC assay is performed using fluorescently-labeled acetylated s... -
Histone deacetylase 1 IC50 = 10900.0 nM 4.96 Inhibition of recombinant human HDAC1 using fluorogenic RHKKAc peptide as substr... 20614936

Literature References

PubMed DOI Target Context # Activities
30964290 10.1021/acs.jmedchem.8b01936 Polyamine deacetylase HDAC10 2
23010266 10.1016/j.bmcl.2012.08.104 Histone deacetylase 6 1
30964290 10.1021/acs.jmedchem.8b01936 Histone deacetylase 6 1
30964290 10.1021/acs.jmedchem.8b01936 Unchecked 1
20614936 10.1021/ja102758v Histone deacetylase 1 1
20614936 10.1021/ja102758v Histone deacetylase 6 1
20614936 10.1021/ja102758v Unchecked 1

Data from ChEMBL 36 via Core Engine