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Compound Detail

CHEMBL3335713

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Br[Se]c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335713
Phase Preclinical
Structure Type MOL
InChI Key LCEFEIBEOBPPSJ-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

236.0
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H5BrSe
MW 235.97

Activity Summary

IC50 8 meas. best 6.1
Kd 2 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 6.1 6.1 790.0 1
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 5.82 5.82 1500.0 1
Gamma-butyrobetaine dioxygenase
CHEMBL2163175
 IC50 5.64 5.45 2300.0 5
Gamma-butyrobetaine dioxygenase
CHEMBL2163175
 Kd 4.96 4.925 11000.0 2
L,D-transpeptidase 2
CHEMBL5291546
 IC50 4.93 4.93 11800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT2 IC50 = 790.0 nM 6.1 Inhibition of wild type recombinant human histone lysine methyltransferase G9a (... 29519735
Histone-lysine N-methyltransferase EHMT1 IC50 = 1500.0 nM 5.82 Inhibition of wild type recombinant human histone lysine methyltransferase GLP (... 29519735
Gamma-butyrobetaine dioxygenase IC50 = 2300.0 nM 5.64 Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluoresce... 25266780
Gamma-butyrobetaine dioxygenase IC50 = 3000.0 nM 5.52 Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluoresce... 25266780
Gamma-butyrobetaine dioxygenase IC50 = 3400.0 nM 5.47 Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluoresce... 25266780
Gamma-butyrobetaine dioxygenase IC50 = 3400.0 nM 5.47 Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluoresce... 25266780
Gamma-butyrobetaine dioxygenase IC50 = 7100.0 nM 5.15 Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein... 25266780
Gamma-butyrobetaine dioxygenase Kd = 11000.0 nM 4.96 Binding affinity to human BBOX in presence of Fe(II) by tryptophan fluorescence ... 25266780
L,D-transpeptidase 2 IC50 = 11800.0 nM 4.93 Inhibition of Mycobacterium tuberculosis LdtMt2 assessed as inhibition 32126450
Gamma-butyrobetaine dioxygenase Kd = 13000.0 nM 4.89 Binding affinity to human BBOX by tryptophan fluorescence quenching binding assa... 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
32126450 10.1016/j.ejmech.2020.112175 L,D-transpeptidase 2 1

Data from ChEMBL 36 via Core Engine