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Compound Detail

CHEMBL3122195

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COc1cc(OC)cc(C(=O)[Se]CC(=O)C(C)(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3122195
Phase Preclinical
Structure Type MOL
InChI Key NVPAUJKABHDGEI-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

343.3
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H20O4Se
MW 343.28

Activity Summary

IC50 5 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
COLO 320
CHEMBL614257
 IC50 6.46 6.46 350.0 1
L5178Y
CHEMBL614720
 IC50 6.01 5.945 970.0 2
COLO 205
CHEMBL614561
 IC50 5.92 5.92 1190.0 1
MRC5
CHEMBL614181
 IC50 5.3 5.3 5040.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
COLO 320 IC50 = 350.0 nM 6.46 Cytotoxicity against multidrug resistant human COLO320 cells after 24 hrs by MTT... 28126516
L5178Y IC50 = 970.0 nM 6.01 Cytotoxicity against multi-drug resistant mouse L5178Y cells assessed as growth ... 27156771
COLO 205 IC50 = 1190.0 nM 5.92 Cytotoxicity against doxorubicin-sensitive human COLO205 cells after 24 hrs by M... 28126516
L5178Y IC50 = 1310.0 nM 5.88 Cytotoxicity against mouse L5178Y cells assessed as growth inhibition after 72 h... 27156771
MRC5 IC50 = 5040.0 nM 5.3 Cytotoxicity against human MRC5 cells after 24 hrs by MTT assay 28126516

Literature References

PubMed DOI Target Context # Activities
27156771 10.1016/j.bmcl.2016.04.064 L5178Y 9
27156771 10.1016/j.bmcl.2016.04.064 ATP-dependent translocase ABCB1 5
28126516 10.1016/j.bmcl.2017.01.033 COLO 320 5
24389510 10.1016/j.ejmech.2013.11.034 HT-29 4
24389510 10.1016/j.ejmech.2013.11.034 A549 4
24389510 10.1016/j.ejmech.2013.11.034 MCF7 4
24389510 10.1016/j.ejmech.2013.11.034 PC-3 4
24389510 10.1016/j.ejmech.2013.11.034 ADMET 3
28126516 10.1016/j.bmcl.2017.01.033 ATP-dependent translocase ABCB1 3
28126516 10.1016/j.bmcl.2017.01.033 Unchecked 3
24389510 10.1016/j.ejmech.2013.11.034 Unchecked 1
28126516 10.1016/j.bmcl.2017.01.033 COLO 205 1
28126516 10.1016/j.bmcl.2017.01.033 MRC5 1

Data from ChEMBL 36 via Core Engine