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Compound Detail

CHEMBL454936

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O=C(C=C1c2ccccc2C(=O)c2ccccc21)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL454936
Phase Preclinical
Structure Type MOL
InChI Key LUEKONHOONOVFJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
4.25
ALogP
3
HBA
1
HBD
54.4
PSA (Ų)
0.44
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 C22H14O3
MW 326.35
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness 0.10

Activity Summary

IC50 2 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 IC50 6.05 6.05 900.0 1
K562
CHEMBL385
 IC50 5.46 5.46 3430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 900.0 nM 6.05 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetric as... 19220018
K562 IC50 = 3430.0 nM 5.46 Antiproliferative activity against human K562 cells after 48 hrs 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