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Compound Detail

CHEMBL4286590

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CCOc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4286590
Phase Preclinical
Structure Type MOL
InChI Key UTAUMAWYUALVNA-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.88
ALogP
6
HBA
0
HBD
67.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H20O6
MW 356.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.15

Activity Summary

IC50 3 meas. best 5.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.07 5.07 8500.0 1
LNCaP
CHEMBL612518
 IC50 4.52 4.52 30200.0 1
DU-145
CHEMBL613508
 IC50 4.22 4.22 59800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 8500.0 nM 5.07 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
LNCaP IC50 = 30200.0 nM 4.52 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 59800.0 nM 4.22 Antiproliferative activity against human DU145 cells after 3 days by WST-1 assay 30165345

Literature References

PubMed DOI Target Context # Activities
30165345 10.1016/j.ejmech.2018.08.047 PC-3 1
30165345 10.1016/j.ejmech.2018.08.047 DU-145 1
30165345 10.1016/j.ejmech.2018.08.047 LNCaP 1

Data from ChEMBL 36 via Core Engine