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Compound Detail

CHEMBL479950

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COc1cc(C2=C(O)C(=O)c3cc(OC)c(OC)c(OC)c32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479950
Phase Preclinical
Structure Type MOL
InChI Key DGNCOHVGCDZNQS-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

402.4
MW (Da)
3.25
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O8
MW 402.40
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.73

Activity Summary

IC50 2 meas. best 4.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.13 4.13 74600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 74600.0 nM 4.13 Cytotoxicity against human HEPG2 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