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Compound Detail

CHEMBL252913

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

Basic Information

ChEMBL ID CHEMBL252913
Phase Preclinical
Structure Type MOL
InChI Key XRVFNNUXNVWYTI-LLVKDONJSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
2.83
ALogP
4
HBA
2
HBD
58.9
PSA (Ų)
0.88
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 C16H16O4
MW 272.30
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 1.29

Activity Summary

IC50 4 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.24 4.15 57400.0 3
HeLa
CHEMBL399
 IC50 4.14 4.14 72600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 57400.0 nM 4.24 Cytotoxicity against mouse B16-BL6 cells after 72 hrs by MTT assay 18440233
NON-PROTEIN TARGET IC50 = 67000.0 nM 4.17 Cytotoxicity against mouse colon 26-L5 cells after 72 hrs by MTT assay 18440233
HeLa IC50 = 72600.0 nM 4.14 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 18440233
NON-PROTEIN TARGET IC50 = 92300.0 nM 4.04 Cytotoxicity against mouse LLC cells after 72 hrs by MTT assay 18440233

Literature References

PubMed DOI Target Context # Activities
26938776 10.1021/acs.jnatprod.5b00938 Mus musculus 13
26938776 10.1021/acs.jnatprod.5b00938 Neutrophil 8
26938776 10.1021/acs.jnatprod.5b00938 Unchecked 4
18440233 10.1016/j.bmc.2008.04.016 NON-PROTEIN TARGET 3
26938776 10.1021/acs.jnatprod.5b00938 BMDM 2
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