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Compound Detail

CHEMBL253038

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COc1ccc([C@H]2COc3cc(O)ccc3C2=O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253038
Phase Preclinical
Structure Type MOL
InChI Key WQCJOKYOIJVEFN-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

286.3
MW (Da)
2.47
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C16H14O5
MW 286.28
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 1.55

Activity Summary

IC50 1 meas. best 4.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.17 4.17 67000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 67000.0 nM 4.17 Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay 18440233

Literature References

PubMed DOI Target Context # Activities
18440233 10.1016/j.bmc.2008.04.016 NON-PROTEIN TARGET 3
17950610 10.1016/j.bmc.2007.10.004 PANC-1 1
18440233 10.1016/j.bmc.2008.04.016 A549 1
18440233 10.1016/j.bmc.2008.04.016 HeLa 1
18440233 10.1016/j.bmc.2008.04.016 HT-1080 1

Data from ChEMBL 36 via Core Engine