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Compound Detail

CHEMBL467403

ASTERREDIONE
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COC(=O)C1(c2c[nH]c3ccccc23)C(=O)C(OC)=C(c2c[nH]c3ccccc23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL467403
Name ASTERREDIONE
Phase Preclinical
Structure Type MOL
InChI Key XMAWYJWBFIGONN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

414.4
MW (Da)
3.27
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C24H18N2O5
MW 414.42
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness 1.01

Activity Summary

IC50 3 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.76 4.76 17400.0 1
SF-268
CHEMBL613977
 IC50 4.68 4.68 20700.0 1
MCF7
CHEMBL387
 IC50 4.6 4.6 25200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 17400.0 nM 4.76 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 14695798
SF-268 IC50 = 20700.0 nM 4.68 Cytotoxicity against human SF268 cells after 48 hrs by MTT assay 14695798
MCF7 IC50 = 25200.0 nM 4.6 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 14695798

Literature References

PubMed DOI Target Context # Activities
14695798 10.1021/np030266u NCI-H460 1
14695798 10.1021/np030266u MCF7 1
14695798 10.1021/np030266u SF-268 1

Data from ChEMBL 36 via Core Engine