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Compound Detail

CHEMBL4457790

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O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccsc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457790
Phase Preclinical
Structure Type MOL
InChI Key VKPWNCIKBOEMOP-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
2.63
ALogP
7
HBA
2
HBD
93.3
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 C22H19N3O4S
MW 421.48
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.29

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.82 7.82 15.0 2
Histone deacetylase 8
CHEMBL3192
 IC50 6.77 6.77 169.0 2
Histone deacetylase 11
CHEMBL3310
 IC50 5.25 5.25 5686.0 2
Histone deacetylase 1
CHEMBL325
 IC50 5.18 5.18 6655.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 15.0 nM 7.82 Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infec... 30525585
Histone deacetylase 6 IC50 = 15.0 nM 7.82 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 8 IC50 = 169.0 nM 6.77 Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infec... 30525585
Histone deacetylase 8 IC50 = 169.0 nM 6.77 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 11 IC50 = 5686.0 nM 5.25 Inhibition of human full-length recombinant HDAC11 expressed in baculovirus infe... 30525585
Histone deacetylase 11 IC50 = 5686.0 nM 5.25 Enzymatic Assay: The IC50 values for aforementioned compounds against HDACs were... -
Histone deacetylase 1 IC50 = 6655.0 nM 5.18 Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infec... 30525585
Histone deacetylase 1 IC50 = 6655.0 nM 5.18 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

Data from ChEMBL 36 via Core Engine