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Compound Detail

CHEMBL553871

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COc1ccc(Sc2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553871
Phase Preclinical
Structure Type MOL
InChI Key WQRZZYOXMWAVJV-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

306.4
MW (Da)
3.87
ALogP
5
HBA
0
HBD
36.9
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18O4S
MW 306.38
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.43

Activity Summary

IC50 7 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 8.52 8.52 3.0 1
MDA-MB-435
CHEMBL614697
 IC50 8.52 8.52 3.0 1
MCF7
CHEMBL387
 IC50 7.8 7.8 16.0 2
SF-295
CHEMBL614908
 IC50 7.52 7.52 30.0 1
HCT-8
CHEMBL613510
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-435 IC50 = 3.0 nM 8.52 Cytotoxicity against human MDA-MB-435 cells after 72 hrs by MTT assay 19135763
HL-60 IC50 = 3.0 nM 8.52 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 19135763
MCF7 IC50 = 16.0 nM 7.8 Antiproliferative activity against human MCF7 cells after 48 hrs by sulforhodami... 19135763
MCF7 IC50 = 16.0 nM 7.8 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine B assay 23810282
SF-295 IC50 = 30.0 nM 7.52 Cytotoxicity against human SF295 cells after 72 hrs by MTT assay 19135763
HCT-8 IC50 = 40.0 nM 7.4 Cytotoxicity against human HCT8 cells after 72 hrs by MTT assay 19135763
Unchecked IC50 = 1200.0 nM 5.92 Inhibition of bovine brain tubulin by spectrophotometry 19135763

Literature References

PubMed DOI Target Context # Activities
19135763 10.1016/j.ejmech.2008.12.018 Unchecked 3
19135763 10.1016/j.ejmech.2008.12.018 MDA-MB-435 1
19135763 10.1016/j.ejmech.2008.12.018 MCF7 1
19135763 10.1016/j.ejmech.2008.12.018 HCT-8 1
19135763 10.1016/j.ejmech.2008.12.018 SF-295 1
19135763 10.1016/j.ejmech.2008.12.018 HL-60 1
23810282 10.1016/j.bmcl.2013.06.009 MCF7 1

Data from ChEMBL 36 via Core Engine