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

CHEMBL518159

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
COc1cc2c(c(OC)c1OC)-c1c(oc3c(OC)c(OC)c(OC)cc13)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL518159
Phase Preclinical
Structure Type MOL
InChI Key RJBSNVUHUREXSH-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.70
ALogP
8
HBA
0
HBD
85.6
PSA (Ų)
0.48
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 C21H20O8
MW 400.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.93

Activity Summary

IC50 3 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.3 4.3 50000.0 1
WRL68
CHEMBL612587
 IC50 4.2 4.2 62500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 50000.0 nM 4.3 Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay 18586491
WRL68 IC50 = 62500.0 nM 4.2 Cytotoxicity against human WRL68 cells after 24 hrs by MTT assay 18586491

Literature References

PubMed DOI Target Context # Activities
18586491 10.1016/j.bmcl.2008.06.039 NON-PROTEIN TARGET 1
18586491 10.1016/j.bmcl.2008.06.039 WRL68 1
18586491 10.1016/j.bmcl.2008.06.039 Caco-2 1
18586491 10.1016/j.bmcl.2008.06.039 HepG2 1
18586491 10.1016/j.bmcl.2008.06.039 MCF7 1

Data from ChEMBL 36 via Core Engine