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Compound Detail

CHEMBL1210880

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COc1cc(C=C2c3cccc(Cl)c3C(=O)c3c(Cl)cccc32)cc(OC)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1210880
Phase Preclinical
Structure Type MOL
InChI Key SPRVBDBKXXKENP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

427.3
MW (Da)
5.85
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.45
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 C23H16Cl2O4
MW 427.28
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.02

Activity Summary

IC50 2 meas. best 5.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 IC50 5.78 5.78 1660.0 1
K562
CHEMBL385
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 1660.0 nM 5.78 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetry 20537765
K562 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human K562 cells after 48 hrs 20537765

Literature References

PubMed DOI Target Context # Activities
30193215 10.1016/j.ejmech.2018.08.059 Androgen receptor 2
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