Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2420103

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2420103
Phase Preclinical
Structure Type MOL
InChI Key BSKMLHOVEORMSF-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

312.3
MW (Da)
3.49
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H16O5
MW 312.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.42

Activity Summary

IC50 7 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Broad substrate specificity ATP-binding cassette transporter ABCG2
CHEMBL5393
 IC50 5.93 5.9 1180.0 2
LNCaP
CHEMBL612518
 IC50 4.79 4.79 16200.0 2
PC-3
CHEMBL390
 IC50 4.52 4.52 30000.0 2
DU-145
CHEMBL613508
 IC50 4.34 4.34 46100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1180.0 nM 5.93 Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of Ho... 23851114
Broad substrate specificity ATP-binding cassette transporter ABCG2 IC50 = 1340.0 nM 5.87 Inhibition of human BCRP expressed in MDCK2 cells assessed as accumulation of ph... 23851114
LNCaP IC50 = 16200.0 nM 4.79 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 16200.0 nM 4.79 Antiproliferative activity against human LNCAP cells after 3 days by WST1 assay 27476422
PC-3 IC50 = 30000.0 nM 4.52 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 30000.0 nM 4.52 Antiproliferative activity against human PC3 cells after 3 days by WST1 assay 27476422
DU-145 IC50 = 46100.0 nM 4.34 Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay 30165345

Literature References

PubMed DOI Target Context # Activities
23851114 10.1016/j.ejmech.2013.06.035 Broad substrate specificity ATP-binding cassette transporter ABCG2 2
24011954 10.1016/j.bmc.2013.08.013 Casein kinase II 2
27476422 10.1016/j.bmcl.2016.07.050 PC-3 2
27476422 10.1016/j.bmcl.2016.07.050 LNCaP 2
30165345 10.1016/j.ejmech.2018.08.047 LNCaP 1
30165345 10.1016/j.ejmech.2018.08.047 DU-145 1
30165345 10.1016/j.ejmech.2018.08.047 PC-3 1

Data from ChEMBL 36 via Core Engine