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Compound Detail

CHEMBL4781017

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COc1cc(/C=C/c2ccc3c(c2)[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781017
Phase Preclinical
Structure Type MOL
InChI Key XQBXANZIFQWJMH-NRNDYIJXSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

482.5
MW (Da)
6.26
ALogP
6
HBA
3
HBD
88.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H26O6
MW 482.53
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness 0.97

Activity Summary

IC50 2 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.57 4.57 27000.0 1
MCF-10A
CHEMBL614321
 IC50 4.18 4.18 66000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 27000.0 nM 4.57 Cytotoxicity against human HepG2 cells after 3 days by microplate reader analysi... 32705864
MCF-10A IC50 = 66000.0 nM 4.18 Cytotoxicity against human MCF-10A cells after 3 days by microplate reader analy... 32705864

Literature References

PubMed DOI Target Context # Activities
32705864 10.1021/acs.jnatprod.0c00071 Staphylococcus aureus 2
32705864 10.1021/acs.jnatprod.0c00071 Unchecked 2
32705864 10.1021/acs.jnatprod.0c00071 MCF-10A 1
32705864 10.1021/acs.jnatprod.0c00071 HepG2 1
32705864 10.1021/acs.jnatprod.0c00071 Pseudomonas aeruginosa 1

Data from ChEMBL 36 via Core Engine