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Compound Detail

CHEMBL472631

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O=C(/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL472631
Phase Preclinical
Structure Type MOL
InChI Key KKMCPDKFGBXVNL-WDGODYKHSA-N

Known Names

ST-3050
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
1
Known Names

Molecular Properties

319.4
MW (Da)
0.89
ALogP
6
HBA
2
HBD
83.4
PSA (Ų)
0.26
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H21N3O4
MW 319.36
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.96

Activity Summary

IC50 14 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 8
CHEMBL3192
 IC50 6.63 6.63 235.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.52 6.52 303.0 1
NB-4
CHEMBL614188
 IC50 5.77 5.77 1700.0 1
HCT-116
CHEMBL394
 IC50 5.75 5.75 1800.0 1
NCI-H460
CHEMBL396
 IC50 5.54 5.54 2900.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.51 5.51 3060.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.51 5.51 3060.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.39 5.39 4080.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.13 5.13 7360.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.11 5.11 7840.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.88 4.88 13100.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.79 4.79 16100.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.56 4.56 27700.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.47 4.47 33700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 8 IC50 = 235.0 nM 6.63 Inhibition of human HDAC8 19285395
Histone deacetylase 6 IC50 = 303.0 nM 6.52 Inhibition of human HDAC6 19285395
NB-4 IC50 = 1700.0 nM 5.77 Cytotoxicity against human NB4 cells after 48 hrs by SRB assay 19285395
HCT-116 IC50 = 1800.0 nM 5.75 Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay 19285395
NCI-H460 IC50 = 2900.0 nM 5.54 Cytotoxicity against human NCI-H460 cells after 48 hrs by SRB assay 19285395
Histone deacetylase 1 IC50 = 3060.0 nM 5.51 Inhibition of human HDAC1 19285395
Histone deacetylase 11 IC50 = 3060.0 nM 5.51 Inhibition of human HDAC11 19285395
Histone deacetylase 3 IC50 = 4080.0 nM 5.39 Inhibition of human HDAC3 19285395
Histone deacetylase 5 IC50 = 7360.0 nM 5.13 Inhibition of human HDAC5 19285395
Polyamine deacetylase HDAC10 IC50 = 7840.0 nM 5.11 Inhibition of human HDAC10 19285395
Histone deacetylase 9 IC50 = 13100.0 nM 4.88 Inhibition of human HDAC9 19285395
Histone deacetylase 4 IC50 = 16100.0 nM 4.79 Inhibition of human HDAC4 19285395
Histone deacetylase 2 IC50 = 27700.0 nM 4.56 Inhibition of human HDAC2 19285395
Histone deacetylase 7 IC50 = 33700.0 nM 4.47 Inhibition of human HDAC7 19285395

Literature References

PubMed DOI Target Context # Activities
19285395 10.1016/j.bmcl.2009.02.029 NB-4 1
19285395 10.1016/j.bmcl.2009.02.029 HCT-116 1
19285395 10.1016/j.bmcl.2009.02.029 NCI-H460 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 1 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 2 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 3 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 4 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 5 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 6 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 7 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 8 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 9 1
19285395 10.1016/j.bmcl.2009.02.029 Polyamine deacetylase HDAC10 1
19285395 10.1016/j.bmcl.2009.02.029 Histone deacetylase 11 1

Data from ChEMBL 36 via Core Engine