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Compound Detail

CHEMBL1823145

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COc1cc(C(=O)c2coc3c(O)c(OC)ccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1823145
Phase Preclinical
Structure Type MOL
InChI Key KVWOWEDESOLYNL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.40
ALogP
7
HBA
1
HBD
87.4
PSA (Ų)
0.68
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 C19H18O7
MW 358.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.52

Activity Summary

IC50 3 meas. best 7.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.35 7.35 45.0 1
HUVEC
CHEMBL613979
 IC50 7.08 6.785 83.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 45.0 nM 7.35 Antiproliferative activity against human MCF7 cells assessed after 48 hrs by spe... 21774499
HUVEC IC50 = 83.0 nM 7.08 Antiproliferative activity against HUVEC grown in presence of growth factors aft... 21774499
HUVEC IC50 = 322.0 nM 6.49 Antiproliferative activity against HUVEC grown in absence of growth factors afte... 21774499

Literature References

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

Data from ChEMBL 36 via Core Engine