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Compound Detail

CHEMBL455726

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COc1cccc(C(=O)C=C2c3ccccc3C(=O)c3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455726
Phase Preclinical
Structure Type MOL
InChI Key SBRPPUGOMDHGCJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
4.55
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.41
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 C23H16O3
MW 340.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.28

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.58 5.58 2600.0 1
Tubulin
CHEMBL2111354
 IC50 5.48 5.48 3300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human K562 cells after 48 hrs 19220018
Tubulin IC50 = 3300.0 nM 5.48 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