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Compound Detail

CHEMBL3966682

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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)C1n1cc(C[Se]c2ccccc2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3966682
Phase Preclinical
Structure Type MOL
InChI Key DRDCWILTIUDZCE-UHFFFAOYSA-N
10
Targets
21
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N3O3Se
MW 464.38

Activity Summary

IC50 21 meas. best 5.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.97 5.97 1060.0 1
MCF7
CHEMBL387
 IC50 5.97 5.97 1060.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.97 5.7413 1060.0 8
PC-3
CHEMBL390
 IC50 5.97 5.65 1060.0 2
HCT-116
CHEMBL394
 IC50 5.97 5.96 1060.0 2
L929
CHEMBL612267
 IC50 5.97 5.85 1060.0 2
B16-F10
CHEMBL612656
 IC50 5.97 5.97 1060.0 1
SNB-19
CHEMBL614164
 IC50 5.97 5.73 1060.0 2
NAD(P)H dehydrogenase [quinone] 1
CHEMBL3623
 IC50 5.92 5.92 1200.0 1
Mus musculus
CHEMBL375
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 1060.0 nM 5.97 Cytotoxicity against human MCF7 cells assessed as reduction in cell viability in... 33158575
HCT-116 IC50 = 1060.0 nM 5.97 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33158575
L929 IC50 = 1060.0 nM 5.97 Cytotoxicity against mouse L929 cells assessed as reduction in cell viability in... 33158575
PC-3 IC50 = 1060.0 nM 5.97 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability in... 33158575
SNB-19 IC50 = 1060.0 nM 5.97 Cytotoxicity against human SNB-19 cells assessed as reduction in cell viability ... 33158575
B16-F10 IC50 = 1060.0 nM 5.97 Cytotoxicity against mouse B16-F10 cells assessed as reduction in cell viability... 33158575
HL-60 IC50 = 1060.0 nM 5.97 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition incuba... 34778772
NON-PROTEIN TARGET IC50 = 1060.0 nM 5.97 Cytotoxicity against human MDA-MB-435 cells overexpressing NQO1 assessed as redu... 27341379
HCT-116 IC50 = 1120.0 nM 5.95 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 34778772
NAD(P)H dehydrogenase [quinone] 1 IC50 = 1200.0 nM 5.92 Activation of NQO1 in human A549 cells assessed as decrease in cell survival inc... 27341379
NON-PROTEIN TARGET IC50 = 1290.0 nM 5.89 Cytotoxicity against NQO1-deficient human HL60 cells assessed as reduction in ce... 27341379
NON-PROTEIN TARGET IC50 = 1310.0 nM 5.88 Cytotoxicity against human SF295 cells overexpressing NQO1 assessed as reduction... 27341379
NON-PROTEIN TARGET IC50 = 1760.0 nM 5.75 Cytotoxicity against NQO1-deficient human PBMC assessed as reduction in cell via... 27341379
L929 IC50 = 1860.0 nM 5.73 Cytotoxicity against mouse L929 cells assessed as cell growth inhibition incubat... 34778772
NON-PROTEIN TARGET IC50 = 2260.0 nM 5.65 Cytotoxicity against human OVCAR8 cells overexpressing NQO1 assessed as reductio... 27341379
Mus musculus IC50 = 2300.0 nM 5.64 Cytotoxicity against NQO1-deficient mouse L929 cells assessed as reduction in ce... 27341379
NON-PROTEIN TARGET IC50 = 2430.0 nM 5.61 Cytotoxicity against human PC3 cells overexpressing NQO1 assessed as reduction i... 27341379
NON-PROTEIN TARGET IC50 = 2520.0 nM 5.6 Cytotoxicity against human HCT116 cells expressing NQO1 assessed as reduction in... 27341379
NON-PROTEIN TARGET IC50 = 2650.0 nM 5.58 Cytotoxicity against NQO1-deficient chinese hamster V79 cells assessed as reduct... 27341379
SNB-19 IC50 = 3230.0 nM 5.49 Cytotoxicity against human SNB-19 cells assessed as cell growth inhibition incub... 34778772

Literature References

PubMed DOI Target Context # Activities
27341379 10.1016/j.ejmech.2016.06.019 NON-PROTEIN TARGET 8
27341379 10.1016/j.ejmech.2016.06.019 PC-3 6
34778772 10.1039/D1MD00168J ADMET 3
27341379 10.1016/j.ejmech.2016.06.019 L929 3
27341379 10.1016/j.ejmech.2016.06.019 HL-60 2
27341379 10.1016/j.ejmech.2016.06.019 SF-295 2
27341379 10.1016/j.ejmech.2016.06.019 NAD(P)H dehydrogenase [quinone] 1 2
33158575 10.1016/j.ejmech.2020.112962 HCT-116 1
34778772 10.1039/D1MD00168J Unchecked 1
34778772 10.1039/D1MD00168J HL-60 1
34778772 10.1039/D1MD00168J PC-3 1
34778772 10.1039/D1MD00168J HCT-116 1
34778772 10.1039/D1MD00168J L929 1
33158575 10.1016/j.ejmech.2020.112962 B16-F10 1
33158575 10.1016/j.ejmech.2020.112962 SNB-19 1
33158575 10.1016/j.ejmech.2020.112962 PC-3 1
33158575 10.1016/j.ejmech.2020.112962 L929 1
33158575 10.1016/j.ejmech.2020.112962 MCF7 1
27341379 10.1016/j.ejmech.2016.06.019 V79 1
27341379 10.1016/j.ejmech.2016.06.019 Unchecked 1

Data from ChEMBL 36 via Core Engine