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Compound Detail

CHEMBL426862

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COc1ccc(/C=C/C(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL426862
Phase Preclinical
Structure Type MOL
InChI Key KSZJPQHIPKEEMF-NXZHAISVSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
4.02
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H22O5
MW 354.40
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.10

Activity Summary

IC50 2 meas. best 4.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.73 4.73 18700.0 1
LNCaP
CHEMBL612518
 IC50 4.66 4.66 21800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 18700.0 nM 4.73 Cytotoxicity against human PC3 cell line 16789753
LNCaP IC50 = 21800.0 nM 4.66 Cytotoxicity against human LNCaP cell line 16789753

Literature References

PubMed DOI Target Context # Activities
20338767 10.1016/j.bmc.2010.03.001 RAW264.7 2
16789753 10.1021/jm051043z LNCaP 1
16789753 10.1021/jm051043z PC-3 1
20060305 10.1016/j.bmc.2009.12.045 HCT-116 1
29223100 10.1016/j.ejmech.2017.11.048 Luciferin 4-monooxygenase 1

Data from ChEMBL 36 via Core Engine