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Compound Detail

CHEMBL3609552

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CC1(C)OC2=C(CC1[Se]c1ccccc1)C(=O)C(=O)c1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3609552
Phase Preclinical
Structure Type MOL
InChI Key DNWGOVCPCLJUDO-UHFFFAOYSA-N
14
Targets
17
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18O3Se
MW 397.33

Activity Summary

IC50 17 meas. best 6.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 6.26 6.26 550.0 1
OVCAR-8
CHEMBL612555
 IC50 5.75 5.75 1760.0 1
OVCAR-3
CHEMBL614213
 IC50 5.71 5.71 1930.0 1
MDCK
CHEMBL614068
 IC50 5.68 5.68 2080.0 1
SF-295
CHEMBL614908
 IC50 5.68 5.68 2110.0 1
MDA-MB-435
CHEMBL614697
 IC50 5.65 5.65 2260.0 1
HCT-116
CHEMBL394
 IC50 5.62 5.62 2410.0 1
L929
CHEMBL612267
 IC50 5.6 5.6 2490.0 1
V79
CHEMBL614074
 IC50 5.59 5.59 2540.0 1
PBMC
CHEMBL613107
 IC50 5.52 5.52 3040.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.48 5.48 3290.0 1
MOLT-4
CHEMBL614177
 IC50 5.35 5.35 4500.0 1
HL-60
CHEMBL383
 IC50 5.29 5.29 5180.0 1
PC-3M
CHEMBL4296484
 IC50 4.98 4.98 10490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 550.0 nM 6.26 Cytotoxicity against human PC3 cells assessed as cell viability after 72 hrs by ... 26142490
OVCAR-8 IC50 = 1760.0 nM 5.75 Cytotoxicity against human OVCAR8 cells assessed as cell viability after 72 hrs ... 26142490
OVCAR-3 IC50 = 1930.0 nM 5.71 Cytotoxicity against human OVCAR3 cells assessed as cell viability after 72 hrs ... 26142490
SF-295 IC50 = 2110.0 nM 5.68 Cytotoxicity against human SF295 cells assessed as cell viability after 72 hrs b... 26142490
MDCK IC50 = 2080.0 nM 5.68 Cytotoxicity against MDCK cells assessed as cell viability after 72 hrs by MTT a... 26142490
MDA-MB-435 IC50 = 2260.0 nM 5.65 Cytotoxicity against human MDA-MB-435 cells assessed as cell viability after 72 ... 26142490
HCT-116 IC50 = 2410.0 nM 5.62 Cytotoxicity against human HCT116 cells assessed as cell viability after 72 hrs ... 26142490
L929 IC50 = 2490.0 nM 5.6 Cytotoxicity against mouse L929 cells assessed as cell viability after 72 hrs by... 26142490
V79 IC50 = 2540.0 nM 5.59 Cytotoxicity against chinese hamster V79 cells assessed as cell viability after ... 26142490
PBMC IC50 = 3040.0 nM 5.52 Cytotoxicity against human PBMC assessed as cell viability after 72 hrs by MTT a... 26142490
NON-PROTEIN TARGET IC50 = 3290.0 nM 5.48 Cytotoxicity against human HCT8 cells assessed as cell viability after 72 hrs by... 26142490
MOLT-4 IC50 = 4500.0 nM 5.35 Cytotoxicity against human MOLT4 cells assessed as cell viability after 72 hrs b... 26142490
HL-60 IC50 = 5180.0 nM 5.29 Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... 26142490
PC-3M IC50 = 10490.0 nM 4.98 Cytotoxicity against human PC3M cells assessed as cell viability after 72 hrs by... 26142490

Literature References

PubMed DOI Target Context # Activities
26142490 10.1016/j.ejmech.2015.06.044 ADMET 12
33158575 10.1016/j.ejmech.2020.112962 Trypanosoma cruzi 2
26142490 10.1016/j.ejmech.2015.06.044 SF-295 1
32810750 10.1016/j.ejmech.2020.112673 Trypanosoma cruzi 1
26142490 10.1016/j.ejmech.2015.06.044 MDCK 1
26142490 10.1016/j.ejmech.2015.06.044 L929 1
26142490 10.1016/j.ejmech.2015.06.044 V79 1
26142490 10.1016/j.ejmech.2015.06.044 PBMC 1
26142490 10.1016/j.ejmech.2015.06.044 MDA-MB-435 1
26142490 10.1016/j.ejmech.2015.06.044 HL-60 1
26142490 10.1016/j.ejmech.2015.06.044 OVCAR-8 1
26142490 10.1016/j.ejmech.2015.06.044 OVCAR-3 1
26142490 10.1016/j.ejmech.2015.06.044 PC-3M 1
26142490 10.1016/j.ejmech.2015.06.044 PC-3 1
26142490 10.1016/j.ejmech.2015.06.044 NON-PROTEIN TARGET 1
26142490 10.1016/j.ejmech.2015.06.044 HCT-116 1
26142490 10.1016/j.ejmech.2015.06.044 MOLT-4 1

Data from ChEMBL 36 via Core Engine