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Compound Detail

CHEMBL4649119

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C=CCc1ccc(O)c(-c2ccc(OCc3ccc(Cl)c(Cl)c3)c(CC=C)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649119
Phase Preclinical
Structure Type MOL
InChI Key YHIVQMPRWDKAME-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
7.40
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22Cl2O2
MW 425.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.04

Activity Summary

IC50 3 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
I10
CHEMBL4632333
 IC50 4.91 4.91 12290.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15320.0 1
CNE2Z
CHEMBL4632328
 IC50 4.75 4.75 17830.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
I10 IC50 = 12290.0 nM 4.91 Antiproliferative activity against mouse I10 cells assessed as growth inhibition... 31831382
MCF7 IC50 = 15320.0 nM 4.82 Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... 31831382
CNE2Z IC50 = 17830.0 nM 4.75 Antiproliferative activity against human CNE2Z cells assessed as growth inhibiti... 31831382

Literature References

PubMed DOI Target Context # Activities
31831382 10.1016/j.bmcl.2019.126849 MCF7 1
31831382 10.1016/j.bmcl.2019.126849 CNE2Z 1
31831382 10.1016/j.bmcl.2019.126849 I10 1

Data from ChEMBL 36 via Core Engine