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Compound Detail

CHEMBL471041

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O=C(/C=C/c1ccc(/C=N/OCc2c(F)c(F)c(F)c(F)c2F)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL471041
Phase Preclinical
Structure Type MOL
InChI Key ATRIOAVZXXVRHX-UDVGQSQZSA-N

Known Names

ST-2986
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
1
Known Names

Molecular Properties

386.3
MW (Da)
3.45
ALogP
4
HBA
2
HBD
70.9
PSA (Ų)
0.15
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11F5N2O3
MW 386.28
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.49

Activity Summary

IC50 14 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 6
CHEMBL1865
 IC50 6.18 6.18 661.0 1
NB-4
CHEMBL614188
 IC50 6.16 6.16 700.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.89 5.89 1290.0 1
NCI-H460
CHEMBL396
 IC50 5.8 5.8 1600.0 1
HCT-116
CHEMBL394
 IC50 5.62 5.62 2400.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.55 5.55 2800.0 1
Histone deacetylase 1
CHEMBL325
 IC50 5.26 5.26 5480.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.26 5.26 5480.0 1
Histone deacetylase 5
CHEMBL2563
 IC50 5.14 5.14 7200.0 1
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 5.13 5.13 7360.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 4.96 4.96 11000.0 1
Histone deacetylase 9
CHEMBL4145
 IC50 4.92 4.92 12000.0 1
Histone deacetylase 7
CHEMBL2716
 IC50 4.7 4.7 20000.0 1
Histone deacetylase 4
CHEMBL3524
 IC50 4.41 4.41 38800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 6 IC50 = 661.0 nM 6.18 Inhibition of human HDAC6 19285395
NB-4 IC50 = 700.0 nM 6.16 Cytotoxicity against human NB4 cells after 48 hrs by SRB assay 19285395
Histone deacetylase 8 IC50 = 1290.0 nM 5.89 Inhibition of human HDAC8 19285395
NCI-H460 IC50 = 1600.0 nM 5.8 Cytotoxicity against human NCI-H460 cells after 48 hrs by SRB assay 19285395
HCT-116 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HCT116 cells after 48 hrs by SRB assay 19285395
Histone deacetylase 3 IC50 = 2800.0 nM 5.55 Inhibition of human HDAC3 19285395
Histone deacetylase 1 IC50 = 5480.0 nM 5.26 Inhibition of human HDAC1 19285395
Histone deacetylase 11 IC50 = 5480.0 nM 5.26 Inhibition of human HDAC11 19285395
Histone deacetylase 5 IC50 = 7200.0 nM 5.14 Inhibition of human HDAC5 19285395
Polyamine deacetylase HDAC10 IC50 = 7360.0 nM 5.13 Inhibition of human HDAC10 19285395
Histone deacetylase 2 IC50 = 11000.0 nM 4.96 Inhibition of human HDAC2 19285395
Histone deacetylase 9 IC50 = 12000.0 nM 4.92 Inhibition of human HDAC9 19285395
Histone deacetylase 7 IC50 = 20000.0 nM 4.7 Inhibition of human HDAC7 19285395
Histone deacetylase 4 IC50 = 38800.0 nM 4.41 Inhibition of human HDAC4 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 NCI-H460 1
19285395 10.1016/j.bmcl.2009.02.029 HCT-116 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