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Compound Detail

CHEMBL252324

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C[C@@H]1C[C@H]2O[C@@H]2C[C@H](O)/C=C/C(=O)Cc2cc(O)cc(O)c2C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL252324
Phase Preclinical
Structure Type MOL
InChI Key PDABOOGSLAXXJV-QLTJIAJJSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.23
ALogP
7
HBA
3
HBD
116.6
PSA (Ų)
0.48
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H20O7
MW 348.35
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.62

Activity Summary

IC50 3 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.82 6.82 150.0 1
NCI-H460
CHEMBL396
 IC50 6.52 6.52 300.0 1
SF-268
CHEMBL613977
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 150.0 nM 6.82 Antiproliferative activity against human MCF7 cells by MTT assay 18052326
NCI-H460 IC50 = 300.0 nM 6.52 Antiproliferative activity against human NCI-H460 cells by MTT assay 18052326
SF-268 IC50 = 550.0 nM 6.26 Antiproliferative activity against human SF268 cells by MTT assay 18052326

Literature References

PubMed DOI Target Context # Activities
18052326 10.1021/np070504b Unchecked 1
18052326 10.1021/np070504b NCI-H460 1
18052326 10.1021/np070504b MCF7 1
18052326 10.1021/np070504b SF-268 1

Data from ChEMBL 36 via Core Engine