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Compound Detail

CHEMBL4647470

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

Basic Information

ChEMBL ID CHEMBL4647470
Phase Preclinical
Structure Type MOL
InChI Key AHEBGXZMIWEGKD-RBUKOAKNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.90
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.74
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 C22H26O4
MW 354.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.83

Activity Summary

IC50 1 meas. best 5.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.03 5.03 9300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 9300.0 nM 5.03 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