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Compound Detail

CHEMBL4579683

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

Basic Information

ChEMBL ID CHEMBL4579683
Phase Preclinical
Structure Type MOL
InChI Key YMUAAICTDYRNRC-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 -1.27

Activity Summary

IC50 9 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 8.1 8.1 8.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 7.02 7.02 95.0 2
A549
CHEMBL392
 IC50 5.41 5.41 3920.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.03 5.03 9410.0 2
Histone deacetylase 11
CHEMBL3310
 IC50 4.81 4.81 15400.0 2

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 human full-length recombinant HDAC6 expressed in baculovirus infec... 30525585
Histone deacetylase 6 IC50 = 8.0 nM 8.1 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 8 IC50 = 95.0 nM 7.02 Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infec... 30525585
Histone deacetylase 8 IC50 = 95.0 nM 7.02 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
A549 IC50 = 3920.0 nM 5.41 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30525585
Histone deacetylase 1 IC50 = 9410.0 nM 5.03 Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infec... 30525585
Histone deacetylase 1 IC50 = 9410.0 nM 5.03 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 11 IC50 = 15400.0 nM 4.81 Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infe... 30525585
Histone deacetylase 11 IC50 = 15400.0 nM 4.81 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