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Compound Detail

CHEMBL4208901

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O=C(CCCCCCNCc1ccccc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4208901
Phase Preclinical
Structure Type MOL
InChI Key SNLPPFAZSJSJSF-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

250.3
MW (Da)
2.23
ALogP
3
HBA
3
HBD
61.4
PSA (Ų)
0.36
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H22N2O2
MW 250.34
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.38

Activity Summary

IC50 8 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 6.47 6.47 340.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 6.37 6.37 430.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.37 6.37 430.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.75 5.75 1800.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 5.51 5.51 3100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 340.0 nM 6.47 Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 exp... 28835796
Histone deacetylase 1 IC50 = 340.0 nM 6.47 Inhibition of human recombinant HDAC1 expressed in baculovirus by using Boc-L-Ly... 32163814
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 430.0 nM 6.37 Inhibition of recombinant human full-length C-terminal His-tagged HDAC3 (395 to ... 28835796
Histone deacetylase 3 IC50 = 430.0 nM 6.37 Inhibition of human recombinant HDAC3 expressed in baculovirus by using Boc-L-Ly... 32163814
Histone deacetylase 8 IC50 = 1800.0 nM 5.75 Inhibition of recombinant HDAC8 (unknown origin) expressed in Escherichia coli u... 28835796
Histone deacetylase 8 IC50 = 1800.0 nM 5.75 Inhibition of human recombinant HDAC8 expressed in Escherichia coli BL21 (DE3) c... 32163814
Histone deacetylase 2 IC50 = 3100.0 nM 5.51 Inhibition of recombinant human full-length C-terminal His-tagged HDAC2 expresse... 28835796
Histone deacetylase 2 IC50 = 3100.0 nM 5.51 Inhibition of human recombinant HDAC2 expressed in baculovirus by using Boc-L-Ly... 32163814

Literature References

PubMed DOI Target Context # Activities
28835796 10.1021/acsmedchemlett.7b00126 Histone deacetylase 1 1
28835796 10.1021/acsmedchemlett.7b00126 Histone deacetylase 2 1
28835796 10.1021/acsmedchemlett.7b00126 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1
28835796 10.1021/acsmedchemlett.7b00126 Histone deacetylase 8 1
28835796 10.1021/acsmedchemlett.7b00126 Histone deacetylase 6 1
32163814 10.1016/j.ejmech.2020.112171 Histone deacetylase 1 1
32163814 10.1016/j.ejmech.2020.112171 Histone deacetylase 2 1
32163814 10.1016/j.ejmech.2020.112171 Histone deacetylase 3 1
32163814 10.1016/j.ejmech.2020.112171 Histone deacetylase 8 1

Data from ChEMBL 36 via Core Engine