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Compound Detail

CHEMBL4438057

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O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3cccnc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438057
Phase Preclinical
Structure Type MOL
InChI Key HRQSKMQSNCMRDZ-UHFFFAOYSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
1.97
ALogP
7
HBA
2
HBD
106.2
PSA (Ų)
0.37
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 C23H20N4O4
MW 416.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.23

Activity Summary

IC50 9 meas. best 7.55
Ki 2 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 Ki 8.41 8.38 3.9 2
Histone deacetylase 6
CHEMBL1865
 IC50 7.55 7.545 28.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 5.97 5.97 1068.0 2
A549
CHEMBL392
 IC50 5.55 5.55 2840.0 1
Histone deacetylase 1
CHEMBL325
 IC50 4.95 4.95 11150.0 2
Histone deacetylase 11
CHEMBL3310
 IC50 4.6 4.6 25050.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 Ki = 3.89 nM 8.41 Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infec... 30525585
Histone deacetylase 6 Ki = 4.5 nM 8.35 Inhibition of human HDAC6 CD2 expressed in Escherichia coli BL21 (RIL) using Boc... 30525585
Histone deacetylase 6 IC50 = 28.0 nM 7.55 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 6 IC50 = 29.0 nM 7.54 Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infec... 30525585
Histone deacetylase 8 IC50 = 1068.0 nM 5.97 Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infec... 30525585
Histone deacetylase 8 IC50 = 1068.0 nM 5.97 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
A549 IC50 = 2840.0 nM 5.55 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 30525585
Histone deacetylase 1 IC50 = 11150.0 nM 4.95 Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infec... 30525585
Histone deacetylase 1 IC50 = 11150.0 nM 4.95 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 11 IC50 = 25050.0 nM 4.6 Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infe... 30525585
Histone deacetylase 11 IC50 = 25050.0 nM 4.6 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 6 7
30525585 10.1021/acs.jmedchem.8b01590 Histone deacetylase 1 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