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Compound Detail

CHEMBL4641555

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COc1ccc(C[C@H]2COC(=O)[C@@H]2Cc2cccc(I)c2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4641555
Phase Preclinical
Structure Type MOL
InChI Key TXUPTIGVFQOBSY-DOTOQJQBSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

452.3
MW (Da)
3.88
ALogP
4
HBA
0
HBD
44.8
PSA (Ų)
0.49
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 C20H21IO4
MW 452.29
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.73

Activity Summary

IC50 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5400.0 nM 5.27 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