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Compound Detail

CHEMBL314389

OXAMFLATIN
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O=C(/C=C/C#Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL314389
Name OXAMFLATIN
Phase Preclinical
Structure Type MOL
InChI Key IVTKCTFTVKYWIQ-WEVVVXLNSA-N
14
Targets
16
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
1.90
ALogP
4
HBA
3
HBD
95.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O4S
MW 342.38
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.58

Activity Summary

IC50 8 meas. best 7.8
Ki 7 meas. best 10.0
EC50 1 meas. best 5.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 2
CHEMBL1937
 Ki 10.0 10.0 0.1 1
Histone deacetylase 8
CHEMBL3192
 Ki 10.0 10.0 0.1 1
Histone deacetylase 1
CHEMBL325
 Ki 8.89 8.89 1.3 1
Histone deacetylase 3
CHEMBL1829
 Ki 8.57 8.57 2.7 1
Histone deacetylase
CHEMBL3832944
 IC50 7.8 7.8 15.7 1
Unchecked
CHEMBL612545
 IC50 7.8 7.8 15.7 1
Histone deacetylase 1
CHEMBL325
 IC50 7.0 7.0 100.0 1
Histone deacetylase 6
CHEMBL1865
 Ki 6.87 6.87 135.9 1
Histone deacetylase
CHEMBL2093865
 IC50 6.63 6.165 233.2 2
Histone deacetylase 7
CHEMBL2716
 Ki 6.49 6.49 324.7 1
SK-BR-3
CHEMBL613834
 IC50 6.23 6.23 590.0 1
A549
CHEMBL392
 IC50 6.08 6.08 840.0 1
MKN-45
CHEMBL614354
 IC50 5.97 5.97 1070.0 1
Histone deacetylase 4
CHEMBL3524
 Ki 5.69 5.69 2032.6 1
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.39 5.39 4063.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 2 Ki = 0.1 nM 10.0 Inhibition of human HDAC2 25637120
Histone deacetylase 8 Ki = 0.1 nM 10.0 Inhibition of human HDAC8 25637120
Histone deacetylase 1 Ki = 1.3 nM 8.89 Inhibition of human HDAC1 25637120
Histone deacetylase 3 Ki = 2.7 nM 8.57 Inhibition of human HDAC3 25637120
Histone deacetylase IC50 = 15.7 nM 7.8 Inhibitory concentration against partially purified mouse histone deacetylase (H... 14613312
Unchecked IC50 = 15.7 nM 7.8 Inhibition of HDAC 18701301
Histone deacetylase 1 IC50 = 100.0 nM 7.0 Inhibitory activity on partially purified recombinant human Histone deacetylase ... 12593661
Histone deacetylase 6 Ki = 135.9 nM 6.87 Inhibition of human HDAC6 25637120
Histone deacetylase IC50 = 233.15 nM 6.63 Inhibitory activity against Histone deacetylase (HDAC) from SNU-16 (human gastri... 14667227
Histone deacetylase 7 Ki = 324.7 nM 6.49 Inhibition of human HDAC7 25637120
SK-BR-3 IC50 = 590.0 nM 6.23 Compound was tested for antiproliferative activity against human SK-BR-3 cancer ... 14667227
A549 IC50 = 840.0 nM 6.08 Compound was tested for antiproliferative activity against human A549 cancer cel... 14667227
MKN-45 IC50 = 1070.0 nM 5.97 Compound was tested for antiproliferative activity against human MKN45 cancer ce... 14667227
Histone deacetylase IC50 = 2000.0 nM 5.7 Inhibition of histone deacetylase (HDAC) activity in HeLa cell nuclear extract 15109636
Histone deacetylase 4 Ki = 2032.6 nM 5.69 Inhibition of human HDAC4 25637120
Trypanosoma brucei brucei EC50 = 4063.0 nM 5.39 Antitrypanosomal activity against Trypanosoma brucei brucei 427 assessed as inhi... 25637120

Literature References

PubMed DOI Target Context # Activities
18701301 10.1016/j.bmc.2008.07.066 Unchecked 1
25637120 10.1016/j.bmc.2014.12.066 Histone deacetylase 6 1
25637120 10.1016/j.bmc.2014.12.066 Histone deacetylase 7 1
25637120 10.1016/j.bmc.2014.12.066 Histone deacetylase 4 1
25637120 10.1016/j.bmc.2014.12.066 Histone deacetylase 8 1
25637120 10.1016/j.bmc.2014.12.066 Trypanosoma brucei brucei 1
25637120 10.1016/j.bmc.2014.12.066 Histone deacetylase 1 1
25637120 10.1016/j.bmc.2014.12.066 Histone deacetylase 2 1
25637120 10.1016/j.bmc.2014.12.066 Histone deacetylase 3 1
14613312 10.1021/jm0303094 Histone deacetylase 1
15109636 10.1016/j.bmcl.2004.03.012 Histone deacetylase 1
14667227 10.1021/jm030377q Histone deacetylase 1
14667227 10.1021/jm030377q MKN-45 1
14667227 10.1021/jm030377q SK-BR-3 1
14667227 10.1021/jm030377q A549 1
14684344 10.1016/j.bmcl.2003.08.083 Histone deacetylase 1 1
12593661 10.1021/jm020377a Histone deacetylase 1 1
8709119 10.1021/jm960174k NIH3T3 1

Data from ChEMBL 36 via Core Engine