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Compound Detail

CHEMBL4092897

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COc1cc(C(=O)c2cc(OC)c(OC)c([Se]C)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4092897
Phase Preclinical
Structure Type MOL
InChI Key UTKKLBUBFQLFFF-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22O6Se
MW 425.34

Activity Summary

IC50 5 meas. best 6.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.76 6.76 172.0 1
RKO
CHEMBL614879
 IC50 6.63 6.63 235.0 1
HepG2
CHEMBL395
 IC50 6.54 6.54 288.0 1
MDA-MB-231
CHEMBL400
 IC50 6.13 6.13 741.0 1
LoVo
CHEMBL614721
 IC50 6.04 6.04 921.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 172.0 nM 6.76 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28792756
RKO IC50 = 235.0 nM 6.63 Antiproliferative activity against human RKO cells after 48 hrs by MTT assay 28792756
HepG2 IC50 = 288.0 nM 6.54 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 28792756
MDA-MB-231 IC50 = 741.0 nM 6.13 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 28792756
LoVo IC50 = 921.0 nM 6.04 Antiproliferative activity against human LoVo cells after 48 hrs by MTT assay 28792756

Literature References

PubMed DOI Target Context # Activities
28792756 10.1021/acs.jmedchem.7b00480 HepG2 1
28792756 10.1021/acs.jmedchem.7b00480 LoVo 1
28792756 10.1021/acs.jmedchem.7b00480 RKO 1
28792756 10.1021/acs.jmedchem.7b00480 MDA-MB-231 1
28792756 10.1021/acs.jmedchem.7b00480 A549 1

Data from ChEMBL 36 via Core Engine