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Compound Detail

CHEMBL4089545

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C=C(c1ccc(OC)c(O)c1)c1cc(OC)c(OC)c([Se]C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089545
Phase Preclinical
Structure Type MOL
InChI Key FNZXVGRCMOAMCY-UHFFFAOYSA-N
12
Targets
13
Activities
1
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

379.3
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20O4Se
MW 379.31

Activity Summary

IC50 13 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 8.66 8.66 2.2 1
HepG2
CHEMBL395
 IC50 8.52 8.52 3.0 1
HeLa
CHEMBL399
 IC50 8.52 8.52 3.0 1
A549
CHEMBL392
 IC50 8.41 8.41 3.9 1
A2780
CHEMBL614004
 IC50 8.22 8.22 6.0 1
MGC-803
CHEMBL3706566
 IC50 8.05 8.05 9.0 1
LoVo
CHEMBL614721
 IC50 8.05 8.05 9.0 1
RKO
CHEMBL614879
 IC50 7.96 7.96 11.0 1
HCT-116
CHEMBL394
 IC50 7.92 7.92 12.0 1
Unchecked
CHEMBL612545
 IC50 7.69 6.775 20.3 2
MCF7
CHEMBL387
 IC50 7.57 7.57 27.0 1
A549/CDDP
CHEMBL4483225
 IC50 7.46 7.46 34.4 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.242 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 2.2 nM 8.66 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTT as... 28792756
HepG2 IC50 = 3.0 nM 8.52 Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay 28792756
HeLa IC50 = 3.0 nM 8.52 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 28792756
A549 IC50 = 3.9 nM 8.41 Antiproliferative activity against human A549 cells after 48 hrs by MTT assay 28792756
A2780 IC50 = 6.0 nM 8.22 Antiproliferative activity against human A2780 cells after 48 hrs by MTT assay 28792756
LoVo IC50 = 9.0 nM 8.05 Antiproliferative activity against human LoVo cells after 48 hrs by MTT assay 28792756
MGC-803 IC50 = 9.0 nM 8.05 Antiproliferative activity against human MGC803 cells after 48 hrs by MTT assay 28792756
RKO IC50 = 11.0 nM 7.96 Antiproliferative activity against human RKO cells after 48 hrs by MTT assay 28792756
HCT-116 IC50 = 12.0 nM 7.92 Antiproliferative activity against human HCT116 cells after 48 hrs by MTT assay 28792756
Unchecked IC50 = 20.3 nM 7.69 Antiproliferative activity against human HepG2/DOX cells after 48 hrs by MTT ass... 28792756
MCF7 IC50 = 27.0 nM 7.57 Antiproliferative activity against human MCF7 cells after 48 hrs by MTT assay 28792756
A549/CDDP IC50 = 34.4 nM 7.46 Antiproliferative activity against human A549/CDDP cells after 48 hrs by MTT ass... 28792756
Unchecked IC50 = 1380.0 nM 5.86 Inhibition of porcine brain tubulin polymerization measured every 60 seconds for... 28792756

Literature References

PubMed DOI Target Context # Activities
28792756 10.1021/acs.jmedchem.7b00480 A549 46
28792756 10.1021/acs.jmedchem.7b00480 Unchecked 6
28792756 10.1021/acs.jmedchem.7b00480 Liver 5
28792756 10.1021/acs.jmedchem.7b00480 Rattus norvegicus 1
28792756 10.1021/acs.jmedchem.7b00480 A549/CDDP 1
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 MCF7 1
28792756 10.1021/acs.jmedchem.7b00480 HeLa 1
28792756 10.1021/acs.jmedchem.7b00480 HCT-116 1
28792756 10.1021/acs.jmedchem.7b00480 MGC-803 1
28792756 10.1021/acs.jmedchem.7b00480 A2780 1
28792756 10.1021/acs.jmedchem.7b00480 MDA-MB-231 1

Data from ChEMBL 36 via Core Engine