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Compound Detail

CHEMBL4513424

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O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccc(C(F)(F)F)cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4513424
Phase Preclinical
Structure Type MOL
InChI Key LDANZSVZHVZFQZ-UHFFFAOYSA-N
5
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

483.4
MW (Da)
3.59
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20F3N3O4
MW 483.45
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.22

Activity Summary

IC50 12 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.2 6.2 635.0 3
Histone deacetylase 8
CHEMBL3192
 IC50 5.84 5.84 1440.0 3
NIH3T3
CHEMBL614822
 IC50 5.37 5.37 4230.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.13 5.13 7392.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.1 5.1 8020.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 636.0 nM 6.2 Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infec... 30525585
Histone deacetylase 6 IC50 = 636.0 nM 6.2 Inhibition of human HDAC6 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 6 IC50 = 635.0 nM 6.2 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 8 IC50 = 1442.0 nM 5.84 Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infec... 30525585
Histone deacetylase 8 IC50 = 1440.0 nM 5.84 Inhibition of human HDAC8 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 8 IC50 = 1442.0 nM 5.84 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
NIH3T3 IC50 = 4230.0 nM 5.37 Antiproliferative activity against mouse NIH3T3 cells assessed as reduction in c... 37463500
Histone deacetylase 11 IC50 = 7392.0 nM 5.13 Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infe... 30525585
Histone deacetylase 11 IC50 = 7392.0 nM 5.13 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 1 IC50 = 8021.0 nM 5.1 Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infec... 30525585
Histone deacetylase 1 IC50 = 8020.0 nM 5.1 Inhibition of human HDAC1 expressed in baculovirus expression system in Sf9 cell... 37463500
Histone deacetylase 1 IC50 = 8021.0 nM 5.1 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -

Literature References

PubMed DOI Target Context # Activities
37463500 10.1021/acs.jmedchem.3c00644 NIH3T3 3
30525585 10.1021/acs.jmedchem.8b01590 Histone deacetylase 1 1
30525585 10.1021/acs.jmedchem.8b01590 Histone deacetylase 6 1
30525585 10.1021/acs.jmedchem.8b01590 Histone deacetylase 8 1
30525585 10.1021/acs.jmedchem.8b01590 Histone deacetylase 11 1
30525585 10.1021/acs.jmedchem.8b01590 Unchecked 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 1 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 6 1
37463500 10.1021/acs.jmedchem.3c00644 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine