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Compound Detail

CHEMBL1823144

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COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)coc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823144
Phase Preclinical
Structure Type MOL
InChI Key ZCEJWIMDJYHYMN-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.70
ALogP
6
HBA
0
HBD
67.1
PSA (Ų)
0.64
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 C19H18O6
MW 342.35
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.10

Activity Summary

IC50 4 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 7.35 7.275 45.0 2
MCF7
CHEMBL387
 IC50 7.26 7.26 55.0 1
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 45.0 nM 7.35 Antiproliferative activity against HUVEC grown in presence of growth factors aft... 21774499
MCF7 IC50 = 55.0 nM 7.26 Antiproliferative activity against human MCF7 cells assessed after 48 hrs by spe... 21774499
HUVEC IC50 = 63.0 nM 7.2 Antiproliferative activity against HUVEC grown in absence of growth factors afte... 21774499
Unchecked IC50 = 1600.0 nM 5.8 Inhibition of tubulin polymerization by spectrophotometry 21774499

Literature References

PubMed DOI Target Context # Activities
21774499 10.1021/jm200454y HUVEC 3
21774499 10.1021/jm200454y MCF7 1
21774499 10.1021/jm200454y Unchecked 1

Data from ChEMBL 36 via Core Engine