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Compound Detail

CHEMBL491522

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C=C1C(=O)OCC1C(c1cc(OC)c(OC)c(OC)c1)c1cc(OC)c2c(c1)OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491522
Phase Preclinical
Structure Type MOL
InChI Key NXCYGTFQPAUJIS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
3.31
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C23H24O8
MW 428.44
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness 1.24

Activity Summary

IC50 3 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.85 5.85 1400.0 1
MCF7
CHEMBL387
 IC50 5.42 5.42 3800.0 1
HeLa
CHEMBL399
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1400.0 nM 5.85 Antiproliferative effect against human HL60 cells after 69 hrs 16499324
MCF7 IC50 = 3800.0 nM 5.42 Antiproliferative effect against human MCF7 cells after 72 hrs by MTT assay 16499324
HeLa IC50 = 9100.0 nM 5.04 Antiproliferative effect against human HeLa cells after 69 hrs by MTT assay 16499324

Literature References

PubMed DOI Target Context # Activities
16499324 10.1021/np050457s HL-60 2
16499324 10.1021/np050457s MCF7 2
16499324 10.1021/np050457s HeLa 2

Data from ChEMBL 36 via Core Engine