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Compound Detail

CHEMBL211236

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

Basic Information

ChEMBL ID CHEMBL211236
Phase Preclinical
Structure Type MOL
InChI Key WBNCFMDHYIEEKE-DFTQQVSXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
2.76
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18O5
MW 278.30
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.78

Activity Summary

IC50 2 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 4.98 4.98 10500.0 1
LNCaP
CHEMBL612518
 IC50 4.9 4.9 12500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 10500.0 nM 4.98 Cytotoxicity against human PC3 cell line 16789753
LNCaP IC50 = 12500.0 nM 4.9 Cytotoxicity against human LNCaP 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