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Compound Detail

CHEMBL4084204

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COc1cc(O)c2c(c1)O[C@@H]1COc3cc(OC)c(OC)cc3[C@@H]1C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084204
Phase Preclinical
Structure Type MOL
InChI Key BCRQIJDETOPQBA-SJORKVTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.54
ALogP
7
HBA
1
HBD
83.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H18O7
MW 358.35
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 1.72

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L5178Y
CHEMBL614720
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L5178Y IC50 = 200.0 nM 6.7 Cytotoxicity against mouse L5178Y cells by MTT assay 28075580

Literature References

PubMed DOI Target Context # Activities
28075580 10.1021/acs.jnatprod.6b00809 L5178Y 1

Data from ChEMBL 36 via Core Engine