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Compound Detail

CHEMBL513796

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COc1ccc(C(=O)C=C2c3ccccc3C(O)c3ccccc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL513796
Phase Preclinical
Structure Type MOL
InChI Key BTFSLMUHGMGVIY-STZFKDTASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
4.40
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18O3
MW 342.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.03

Activity Summary

IC50 2 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.68 6.68 210.0 1
Tubulin
CHEMBL2111354
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 210.0 nM 6.68 Antiproliferative activity against human K562 cells after 48 hrs 19220018
Tubulin IC50 = 1200.0 nM 5.92 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