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Compound Detail

CHEMBL4453971

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O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccc(F)cc3)c(=O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4453971
Phase Preclinical
Structure Type MOL
InChI Key DMASTJYWACUSHW-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

433.4
MW (Da)
2.71
ALogP
6
HBA
2
HBD
93.3
PSA (Ų)
0.36
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 C24H20FN3O4
MW 433.44
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.29

Activity Summary

IC50 9 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.64 7.64 23.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.98 5.98 1049.0 2
A549
CHEMBL392
 IC50 5.44 5.44 3650.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.97 4.97 10810.0 2
Histone deacetylase 11
CHEMBL3310
 IC50 4.83 4.83 14730.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 23.0 nM 7.64 Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infec... 30525585
Histone deacetylase 6 IC50 = 23.0 nM 7.64 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 8 IC50 = 1049.0 nM 5.98 Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infec... 30525585
Histone deacetylase 8 IC50 = 1049.0 nM 5.98 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
A549 IC50 = 3650.0 nM 5.44 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30525585
Histone deacetylase 1 IC50 = 10810.0 nM 4.97 Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infec... 30525585
Histone deacetylase 1 IC50 = 10810.0 nM 4.97 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 11 IC50 = 14730.0 nM 4.83 Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infe... 30525585
Histone deacetylase 11 IC50 = 14730.0 nM 4.83 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -

Literature References

PubMed DOI Target Context # Activities
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
30525585 10.1021/acs.jmedchem.8b01590 A549 1

Data from ChEMBL 36 via Core Engine