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Compound Detail

CHEMBL39469

BENZENE SELENOIC ACID
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O=[Se](O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL39469
Name BENZENE SELENOIC ACID
Phase Preclinical
Structure Type MOL
InChI Key WIHKGDVGLJJAMC-UHFFFAOYSA-N
4
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

189.1
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H6O2Se
MW 189.07

Activity Summary

IC50 9 meas. best 5.58
Kd 2 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-butyrobetaine dioxygenase
CHEMBL2163175
 IC50 5.58 5.106 2600.0 5
L1210
CHEMBL386
 IC50 5.52 5.52 3000.0 1
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 5.36 5.36 4400.0 1
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 5.31 5.31 4900.0 1
Gamma-butyrobetaine dioxygenase
CHEMBL2163175
 Kd 5.12 5.02 7600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gamma-butyrobetaine dioxygenase IC50 = 2600.0 nM 5.58 Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluoresce... 25266780
L1210 IC50 = 3000.0 nM 5.52 In vitro growth inhibition against L1210 murine leukemia cells 2342050
Histone-lysine N-methyltransferase EHMT2 IC50 = 4400.0 nM 5.36 Inhibition of wild type recombinant human histone lysine methyltransferase G9a (... 29519735
Gamma-butyrobetaine dioxygenase IC50 = 4700.0 nM 5.33 Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluoresce... 25266780
Histone-lysine N-methyltransferase EHMT1 IC50 = 4900.0 nM 5.31 Inhibition of wild type recombinant human histone lysine methyltransferase GLP (... 29519735
Gamma-butyrobetaine dioxygenase IC50 = 6300.0 nM 5.2 Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluoresce... 25266780
Gamma-butyrobetaine dioxygenase Kd = 7600.0 nM 5.12 Binding affinity to human BBOX by tryptophan fluorescence quenching binding assa... 25266780
Gamma-butyrobetaine dioxygenase IC50 = 11000.0 nM 4.96 Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluoresce... 25266780
Gamma-butyrobetaine dioxygenase Kd = 12000.0 nM 4.92 Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence ... 25266780
Gamma-butyrobetaine dioxygenase IC50 = 35000.0 nM 4.46 Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein... 25266780

Literature References

PubMed DOI Target Context # Activities
25266780 10.1016/j.bmcl.2014.09.035 Gamma-butyrobetaine dioxygenase 12
29519735 10.1016/j.bmcl.2018.02.043 Histone-lysine N-methyltransferase EHMT2 4
29519735 10.1016/j.bmcl.2018.02.043 Histone-lysine N-methyltransferase EHMT1 4
2342050 10.1021/jm00168a003 L1210 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 1 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 9 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 7 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 4 1
28302505 10.1016/j.bmc.2017.03.013 Carbonic anhydrase 2 1
32126450 10.1016/j.ejmech.2020.112175 L,D-transpeptidase 2 1

Data from ChEMBL 36 via Core Engine