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Compound Detail

CHEMBL4513346

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

Basic Information

ChEMBL ID CHEMBL4513346
Phase Preclinical
Structure Type MOL
InChI Key XBFMDOMIARKAPM-WLRTZDKTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
2.92
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.40
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 C25H26O8
MW 454.48
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 3.22

Activity Summary

IC50 2 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.0 6.0 1000.0 1
BGC-823
CHEMBL614526
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human A549 cells assessed as reduction in cel... 30830783
BGC-823 IC50 = 5000.0 nM 5.3 Antiproliferative activity against human BGC823 cells assessed as reduction in c... 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