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Compound Detail

CHEMBL1210418

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CC(=O)Oc1ccc(C(=O)/C=C2\c3cccc(Cl)c3C(=O)c3cccc(Cl)c32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1210418
Phase Preclinical
Structure Type MOL
InChI Key PINGVNKRHOZKAY-LDADJPATSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

437.3
MW (Da)
5.78
ALogP
4
HBA
0
HBD
60.4
PSA (Ų)
0.18
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H14Cl2O4
MW 437.28
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.11

Activity Summary

IC50 2 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 IC50 6.39 6.39 410.0 1
K562
CHEMBL385
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 410.0 nM 6.39 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetry 20537765
K562 IC50 = 3400.0 nM 5.47 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