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Compound Detail

CHEMBL3914323

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CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H](n2cc(C[Se]c3ccccc3)nn2)[C@@H]1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3914323
Phase Preclinical
Structure Type MOL
InChI Key IPDKQWJEDZNPSV-XXBNENTESA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

557.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20BrN3O3Se
MW 557.31

Activity Summary

IC50 9 meas. best 6.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.04 5.84 920.0 8
Mus musculus
CHEMBL375
 IC50 5.76 5.76 1740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 920.0 nM 6.04 Cytotoxicity against human OVCAR8 cells overexpressing NQO1 assessed as reductio... 27341379
NON-PROTEIN TARGET IC50 = 1110.0 nM 5.96 Cytotoxicity against human HCT116 cells expressing NQO1 assessed as reduction in... 27341379
NON-PROTEIN TARGET IC50 = 1220.0 nM 5.91 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 MDA-MB-435 cells overexpressing NQO1 assessed as redu... 27341379
NON-PROTEIN TARGET IC50 = 1520.0 nM 5.82 Cytotoxicity against human SF295 cells overexpressing NQO1 assessed as reduction... 27341379
Mus musculus IC50 = 1740.0 nM 5.76 Cytotoxicity against NQO1-deficient mouse L929 cells assessed as reduction in ce... 27341379
NON-PROTEIN TARGET IC50 = 1870.0 nM 5.73 Cytotoxicity against NQO1-deficient human PBMC assessed as reduction in cell via... 27341379
NON-PROTEIN TARGET IC50 = 1900.0 nM 5.72 Cytotoxicity against human PC3 cells overexpressing NQO1 assessed as reduction i... 27341379
NON-PROTEIN TARGET IC50 = 2170.0 nM 5.66 Cytotoxicity against NQO1-deficient chinese hamster V79 cells assessed as reduct... 27341379

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 L929 5
27341379 10.1016/j.ejmech.2016.06.019 HCT-116 3
27341379 10.1016/j.ejmech.2016.06.019 HL-60 2
27341379 10.1016/j.ejmech.2016.06.019 V79 2
27341379 10.1016/j.ejmech.2016.06.019 SF-295 2
27341379 10.1016/j.ejmech.2016.06.019 OVCAR-8 2
27341379 10.1016/j.ejmech.2016.06.019 Mus musculus 1
27341379 10.1016/j.ejmech.2016.06.019 PC-3 1
27341379 10.1016/j.ejmech.2016.06.019 Unchecked 1

Data from ChEMBL 36 via Core Engine