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Compound Detail

CHEMBL4641945

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COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(C)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641945
Phase Preclinical
Structure Type MOL
InChI Key YUPBXQKAEOMSIK-DLBZAZTESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.29
ALogP
5
HBA
1
HBD
65.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
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 1.28

Activity Summary

IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 11000.0 nM 4.96 Cytotoxicity against Spodoptera frugiperda Sf9 cells assessed as reduction in ce... 32359854

Literature References

PubMed DOI Target Context # Activities
32359854 10.1016/j.bmcl.2020.127191 Unchecked 2

Data from ChEMBL 36 via Core Engine