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Compound Detail

CHEMBL1209941

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COc1cc(/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209941
Phase Preclinical
Structure Type MOL
InChI Key KWMYNBVIOBUWPB-MHWRWJLKSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

441.3
MW (Da)
6.15
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18Cl2O4
MW 441.31
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.07

Activity Summary

IC50 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.75 4.75 18000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 18000.0 nM 4.75 Antiproliferative activity against human K562 cells after 48 hrs 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