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Compound Detail

CHEMBL1209943

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COc1ccc(/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209943
Phase Preclinical
Structure Type MOL
InChI Key HWSSGKTUIFXAQP-XNTDXEJSSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.3
MW (Da)
5.84
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H14Cl2O3
MW 397.26
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.08

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 6.38 6.38 420.0 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 20537765
Tubulin IC50 = 420.0 nM 6.38 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetry 20537765

Literature References

PubMed DOI Target Context # Activities
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