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Compound Detail

CHEMBL3578268

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COc1ccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3578268
Phase Preclinical
Structure Type MOL
InChI Key TUXIKUQNFFNQOA-JKSUJKDBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
2.99
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H24O6
MW 372.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness 1.31

Activity Summary

IC50 1 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.72 4.72 19000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19000.0 nM 4.72 Cytotoxicity against Spodoptera frugiperda Sf9 cells assessed as reduction in ce... 32359854

Literature References

PubMed DOI Target Context # Activities
25941553 10.1021/acsmedchemlett.5b00007 L6 3
32359854 10.1016/j.bmcl.2020.127191 Unchecked 2

Data from ChEMBL 36 via Core Engine