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Compound Detail

CHEMBL1823153

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COc1cc(C(=O)c2c(-c3ccco3)oc3c(O)c(OC)ccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823153
Phase Preclinical
Structure Type MOL
InChI Key AEOXXIFSIPEOQP-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

424.4
MW (Da)
4.66
ALogP
8
HBA
1
HBD
100.5
PSA (Ų)
0.43
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 C23H20O8
MW 424.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness 0.36

Activity Summary

IC50 4 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 9.22 9.22 0.6 1
HUVEC
CHEMBL613979
 IC50 8.47 8.455 3.4 2
Unchecked
CHEMBL612545
 IC50 5.06 5.06 8700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.6 nM 9.22 Antiproliferative activity against human MCF7 cells assessed after 48 hrs by spe... 21774499
HUVEC IC50 = 3.4 nM 8.47 Antiproliferative activity against HUVEC grown in absence of growth factors afte... 21774499
HUVEC IC50 = 3.6 nM 8.44 Antiproliferative activity against HUVEC grown in presence of growth factors aft... 21774499
Unchecked IC50 = 8700.0 nM 5.06 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