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Compound Detail

CHEMBL3354510

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COc1cccc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3354510
Phase Preclinical
Structure Type MOL
InChI Key MFUMREBAQCWFLL-FUHWJXTLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.29
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24O5
MW 356.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.90

Activity Summary

IC50 1 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 17000.0 nM 4.77 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
25571795 10.1016/j.bmcl.2014.12.061 A549 2
32359854 10.1016/j.bmcl.2020.127191 Unchecked 2

Data from ChEMBL 36 via Core Engine