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Compound Detail

CHEMBL130441

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COc1ccc(C=C2c3cccc(O)c3C(=O)c3c(O)cccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL130441
Phase Preclinical
Structure Type MOL
InChI Key YOBBUGFYHIXIAD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

344.4
MW (Da)
4.24
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H16O4
MW 344.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.30

Activity Summary

IC50 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.7 5.7 2000.0 1
Tubulin
CHEMBL2111354
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human K562 cells after 48 hrs 20537765
Tubulin IC50 = 4000.0 nM 5.4 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetry 20537765

Literature References

PubMed DOI Target Context # Activities
8258834 10.1021/jm00077a015 Arachidonate 5-lipoxygenase 1
8258834 10.1021/jm00077a015 ADMET 1
8258834 10.1021/jm00077a015 Unchecked 1
20537765 10.1016/j.ejmech.2010.04.032 K562 1
20537765 10.1016/j.ejmech.2010.04.032 Tubulin 1

Data from ChEMBL 36 via Core Engine