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Compound Detail

CHEMBL2333346

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O=C(NO)C1=CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333346
Phase Preclinical
Structure Type MOL
InChI Key RYYGSXXWQSXKRP-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

127.1
MW (Da)
0.60
ALogP
2
HBA
2
HBD
49.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H9NO2
MW 127.14
Aromatic Rings 0
Heavy Atoms 9

Activity Summary

IC50 8 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 7.52 7.52 30.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.2 6.2 638.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.16 6.16 694.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.96 5.96 1090.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 5.75 5.75 1790.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.9 4.9 12610.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 4.74 4.74 18320.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.66 4.66 21800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 30.0 nM 7.52 Inhibition of HDAC6 (unknown origin) assessed as fluorescence intensity measured... 23368884
Histone deacetylase 1 IC50 = 638.0 nM 6.2 Inhibition of HDAC1 (unknown origin) assessed as fluorescence intensity measured... 23368884
Histone deacetylase 3 IC50 = 694.0 nM 6.16 Inhibition of HDAC3 (unknown origin) assessed as fluorescence intensity measured... 23368884
Histone deacetylase 8 IC50 = 1090.0 nM 5.96 Inhibition of HDAC8 (unknown origin) assessed as fluorescence intensity measured... 23368884
Histone deacetylase 2 IC50 = 1790.0 nM 5.75 Inhibition of HDAC2 (unknown origin) assessed as fluorescence intensity measured... 23368884
Histone deacetylase 7 IC50 = 12610.0 nM 4.9 Inhibition of HDAC7 (unknown origin) assessed as fluorescence intensity measured... 23368884
Histone deacetylase 5 IC50 = 18320.0 nM 4.74 Inhibition of HDAC5 (unknown origin) assessed as fluorescence intensity measured... 23368884
Histone deacetylase 4 IC50 = 21800.0 nM 4.66 Inhibition of HDAC4 (unknown origin) assessed as fluorescence intensity measured... 23368884

Literature References

PubMed DOI Target Context # Activities
23368884 10.1021/jm301355j Unchecked 2
23368884 10.1021/jm301355j Histone deacetylase 3 2
23368884 10.1021/jm301355j Histone deacetylase 2 2
23368884 10.1021/jm301355j Histone deacetylase 1 2
23368884 10.1021/jm301355j Histone deacetylase 6 2
23368884 10.1021/jm301355j Histone deacetylase 9 1
23368884 10.1021/jm301355j Histone deacetylase 7 1
23368884 10.1021/jm301355j Histone deacetylase 5 1
23368884 10.1021/jm301355j Histone deacetylase 8 1
23368884 10.1021/jm301355j Histone deacetylase 4 1

Data from ChEMBL 36 via Core Engine