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Compound Detail

CHEMBL427220

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COc1cc(/C=C/C=C/C(=O)/C=C(O)/C=C/C=C/c2ccc(O)c(OC)c2)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL427220
Phase Preclinical
Structure Type MOL
InChI Key FYALXHIIDBSFOW-KZEXJIBVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
4.97
ALogP
6
HBA
3
HBD
96.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24O6
MW 420.46
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 0.93

Activity Summary

IC50 2 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP
CHEMBL612518
 IC50 5.36 5.36 4400.0 1
PC-3
CHEMBL390
 IC50 4.97 4.97 10600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP IC50 = 4400.0 nM 5.36 Cytotoxicity against human LNCaP cell line 16789753
PC-3 IC50 = 10600.0 nM 4.97 Cytotoxicity against human PC3 cell line 16789753

Literature References

PubMed DOI Target Context # Activities
16789753 10.1021/jm051043z LNCaP 1
16789753 10.1021/jm051043z PC-3 1

Data from ChEMBL 36 via Core Engine