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Compound Detail

CHEMBL585164

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[N-]=[N+]=NCc1cc(COc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)cc(N=[N+]=[N-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL585164
Phase Preclinical
Structure Type MOL
InChI Key NAXINQWDISVTRE-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

466.5
MW (Da)
5.80
ALogP
6
HBA
3
HBD
185.2
PSA (Ų)
0.08
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N8O4
MW 466.50
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

IC50 5 meas. best 5.83
Ki 2 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3
CHEMBL1829
 Ki 6.13 6.13 740.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.83 5.83 1480.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 5.83 5.83 1480.0 1
Histone deacetylase 8
CHEMBL3192
 Ki 5.18 5.18 6590.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.13 5.13 7340.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3 Ki = 740.0 nM 6.13 Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincu... 23010266
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 1480.0 nM 5.83 Inhibition of human recombinant HDAC3/NCoR2 using fluorophore-conjugated substra... 21548582
Histone deacetylase 3 IC50 = 1480.0 nM 5.83 Inhibition of human recombinant HDAC3 using Boc-Lys(Ac)-AMC as substrate preincu... 23010266
Histone deacetylase 8 Ki = 6590.0 nM 5.18 Inhibition of human recombinant HDAC8 using fluorescent acetylated substrate 19886628
Histone deacetylase 8 IC50 = 7340.0 nM 5.13 Inhibition of human recombinant HDAC8 using fluorescent acetylated substrate 19886628
Histone deacetylase 8 IC50 = 7340.0 nM 5.13 Inhibition of human recombinant HDAC8 using Fluor de Lys as substrate 21548582
Histone deacetylase 8 IC50 = 7340.0 nM 5.13 Inhibition of human recombinant HDAC8 using fluor de Lys as substrate preincubat... 23010266

Literature References

PubMed DOI Target Context # Activities
23010266 10.1016/j.bmcl.2012.08.104 Histone deacetylase 8 3
19886628 10.1021/jm9005077 Histone deacetylase 8 2
23010266 10.1016/j.bmcl.2012.08.104 Histone deacetylase 3 2
21548582 10.1021/jm2001025 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
21548582 10.1021/jm2001025 Histone deacetylase 8 1
21548582 10.1021/jm2001025 Unchecked 1

Data from ChEMBL 36 via Core Engine