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Compound Detail

CHEMBL4278668

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CCCOc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278668
Phase Preclinical
Structure Type MOL
InChI Key AFKYNNNOFHPGDB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
4.27
ALogP
6
HBA
0
HBD
67.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22O6
MW 370.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness 0.18

Activity Summary

IC50 3 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.21 5.21 6200.0 1
PC-3
CHEMBL390
 IC50 5.0 5.0 10000.0 1
DU-145
CHEMBL613508
 IC50 4.61 4.61 24300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 6200.0 nM 5.21 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 10000.0 nM 5.0 Antiproliferative activity against human PC3 cells after 3 days by WST-1 assay 30165345
DU-145 IC50 = 24300.0 nM 4.61 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