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Compound Detail

CHEMBL4474797

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COCOc1cc(O)c2c(c1)OC13C(=CC4CC1C(C)(C)OC3(CC1OC1(C)C)C4=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4474797
Phase Preclinical
Structure Type MOL
InChI Key ZSNMZMBFEDZKPE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
2.95
ALogP
8
HBA
1
HBD
103.8
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28O8
MW 456.49
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 2.73

Activity Summary

IC50 2 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BGC-823
CHEMBL614526
 IC50 6.51 6.51 310.0 1
A549
CHEMBL392
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BGC-823 IC50 = 310.0 nM 6.51 Antiproliferative activity against human BGC823 cells assessed as reduction in c... 30830783
A549 IC50 = 2700.0 nM 5.57 Antiproliferative activity against human A549 cells assessed as reduction in cel... 30830783

Literature References

PubMed DOI Target Context # Activities
30830783 10.1021/acs.jnatprod.9b00018 A549 1
30830783 10.1021/acs.jnatprod.9b00018 BGC-823 1

Data from ChEMBL 36 via Core Engine