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Compound Detail

CHEMBL379426

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COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C(O)/C=C/c1cc(OC)c(OC)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379426
Phase Preclinical
Structure Type MOL
InChI Key GJGWKUNALQVAIJ-CTQUXGOISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.48
ALogP
8
HBA
1
HBD
92.7
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O8
MW 456.49
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.56

Activity Summary

IC50 2 meas. best 5.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.62 5.62 2400.0 1
LNCaP
CHEMBL612518
 IC50 5.54 5.54 2900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 2400.0 nM 5.62 Cytotoxicity against human PC3 cell line 16789753
LNCaP IC50 = 2900.0 nM 5.54 Cytotoxicity against human LNCaP cell line 16789753

Literature References

PubMed DOI Target Context # Activities
25753330 10.1016/j.bmc.2015.02.003 Epidermal growth factor receptor 2
16789753 10.1021/jm051043z LNCaP 1
16789753 10.1021/jm051043z PC-3 1
25753330 10.1016/j.bmc.2015.02.003 Unchecked 1
25753330 10.1016/j.bmc.2015.02.003 NCI-H1975 1

Data from ChEMBL 36 via Core Engine