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Compound Detail

CHEMBL4291494

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CCCC(C)Oc1c(-c2ccc(OC)c(OC)c2)oc2cc(OC)ccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291494
Phase Preclinical
Structure Type MOL
InChI Key IIPIVEGNWMDZFK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
5.05
ALogP
6
HBA
0
HBD
67.1
PSA (Ų)
0.53
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26O6
MW 398.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 0.37

Activity Summary

IC50 2 meas. best 4.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 4.91 4.91 12200.0 1
PC-3
CHEMBL390
 IC50 4.41 4.41 39000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 12200.0 nM 4.91 Antiproliferative activity against human LNCAP cells after 3 days by WST-1 assay 30165345
PC-3 IC50 = 39000.0 nM 4.41 Antiproliferative activity against human PC3 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