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Compound Detail

CHEMBL4452735

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

Basic Information

ChEMBL ID CHEMBL4452735
Phase Preclinical
Structure Type MOL
InChI Key HUHAXKGOIVOIQG-WLRTZDKTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
2.71
ALogP
8
HBA
2
HBD
111.5
PSA (Ų)
0.50
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 C25H28O8
MW 456.49
Aromatic Rings 1
Heavy Atoms 33
NP-Likeness 3.26

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.6 5.6 2500.0 1
BGC-823
CHEMBL614526
 IC50 5.42 5.42 3800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human A549 cells assessed as reduction in cel... 30830783
BGC-823 IC50 = 3800.0 nM 5.42 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