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Compound Detail

CHEMBL3122204

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c1ccc([Se][Se]c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3122204
Phase Preclinical
Structure Type MOL
InChI Key YWWZCHLUQSHMCL-UHFFFAOYSA-N
7
Targets
16
Activities
1
Assay Types
4
PK Parameters
17
Publications
0
Known Names

Molecular Properties

312.1
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H10Se2
MW 312.13

Activity Summary

IC50 16 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT2
CHEMBL6032
 IC50 6.26 6.26 550.0 1
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 6.07 6.07 860.0 1
SH-SY5Y
CHEMBL614910
 IC50 4.52 4.52 30000.0 1
HT-29
CHEMBL384
 IC50 4.51 4.51 31000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.5 4.43 32000.0 4
Gamma-butyrobetaine dioxygenase
CHEMBL2163175
 IC50 4.41 4.338 39000.0 5
Unchecked
CHEMBL612545
 IC50 4.15 4.15 70100.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.7 hr -
T1/2 2.815 hr -
T1/2 2.008 hr -
T1/2 3.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT2 IC50 = 550.0 nM 6.26 Inhibition of wild type recombinant human histone lysine methyltransferase G9a (... 29519735
Histone-lysine N-methyltransferase EHMT1 IC50 = 860.0 nM 6.07 Inhibition of wild type recombinant human histone lysine methyltransferase GLP (... 29519735
SH-SY5Y IC50 = 30000.0 nM 4.52 Antitumor activity against human SH-SY5Y cells assessed as induction of apoptosi... 34217061
HT-29 IC50 = 31000.0 nM 4.51 Cytotoxicity against human HT-29 cells after 48 hrs by MTT assay 24961641
NON-PROTEIN TARGET IC50 = 32000.0 nM 4.5 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 24961641
NON-PROTEIN TARGET IC50 = 38000.0 nM 4.42 Cytotoxicity against human OVCAR5 cells after 48 hrs by MTT assay 24961641
NON-PROTEIN TARGET IC50 = 38000.0 nM 4.42 Cytotoxicity against human 786-O cells after 48 hrs by MTT assay 24961641
Gamma-butyrobetaine dioxygenase IC50 = 39000.0 nM 4.41 Inhibition of human BBOX pre-incubated for 25 mins using TBS-protected fluoresce... 25266780
NON-PROTEIN TARGET IC50 = 42000.0 nM 4.38 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 24961641
Gamma-butyrobetaine dioxygenase IC50 = 42000.0 nM 4.38 Inhibition of human BBOX pre-incubated for 20 mins using TBS-protected fluoresce... 25266780
Gamma-butyrobetaine dioxygenase IC50 = 47000.0 nM 4.33 Inhibition of human BBOX pre-incubated for 10 mins using TBS-protected fluoresce... 25266780
Gamma-butyrobetaine dioxygenase IC50 = 49000.0 nM 4.31 Inhibition of human BBOX pre-incubated for 15 mins using TBS-protected fluoresce... 25266780
Gamma-butyrobetaine dioxygenase IC50 = 55000.0 nM 4.26 Inhibition of human BBOX pre-incubated for 1 min using TBS-protected fluorescein... 25266780
Unchecked IC50 = 70100.0 nM 4.15 Glutathione peroxidase-like catalytic anti-lipid peroxidation activity assessed ... 33203607

Literature References

PubMed DOI Target Context # Activities
25266780 10.1016/j.bmcl.2014.09.035 Gamma-butyrobetaine dioxygenase 10
27474931 10.1016/j.ejmech.2016.07.021 Unchecked 6
32205047 10.1016/j.bmc.2020.115423 No relevant target 5
24961641 10.1016/j.bmcl.2014.05.075 NON-PROTEIN TARGET 4
29519735 10.1016/j.bmcl.2018.02.043 Histone-lysine N-methyltransferase EHMT1 4
29519735 10.1016/j.bmcl.2018.02.043 Histone-lysine N-methyltransferase EHMT2 4
28728108 10.1016/j.ejmech.2017.06.048 No relevant target 3
33203607 10.1016/j.bmc.2020.115866 Unchecked 3
30108758 10.1039/C6MD00640J No relevant target 2
25244678 10.1016/j.ejmech.2014.09.022 No relevant target 2
27681239 10.1016/j.bmc.2016.09.031 No relevant target 1
24961641 10.1016/j.bmcl.2014.05.075 HT-29 1
24389510 10.1016/j.ejmech.2013.11.034 NON-PROTEIN TARGET 1
34217061 10.1016/j.ejmech.2021.113621 SH-SY5Y 1
34217061 10.1016/j.ejmech.2021.113621 Candida albicans 1
34217061 10.1016/j.ejmech.2021.113621 Aspergillus 1
34217061 10.1016/j.ejmech.2021.113621 Fusarium 1

Data from ChEMBL 36 via Core Engine