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Compound Detail

CHEMBL453108

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COc1cc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453108
Phase Preclinical
Structure Type MOL
InChI Key WKKASDQBSYAYFE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.57
ALogP
5
HBA
0
HBD
61.8
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20O5
MW 400.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness 0.04

Activity Summary

IC50 2 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.16 6.16 700.0 1
Tubulin
CHEMBL2111354
 IC50 5.43 5.43 3700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 700.0 nM 6.16 Antiproliferative activity against human K562 cells after 48 hrs 19220018
Tubulin IC50 = 3700.0 nM 5.43 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetric as... 19220018

Literature References

PubMed DOI Target Context # Activities
19220018 10.1021/jm801338r K562 1
19220018 10.1021/jm801338r Tubulin 1

Data from ChEMBL 36 via Core Engine