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Compound Detail

CHEMBL1088583

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O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1088583
Phase Preclinical
Structure Type MOL
InChI Key CCHKZGVRIOKSEE-ZZXKWVIFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

316.3
MW (Da)
2.31
ALogP
6
HBA
4
HBD
107.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H16O6
MW 316.31
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.73

Activity Summary

EC50 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Amyloid-beta precursor protein
CHEMBL2487
 EC50 4.69 4.69 20600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Amyloid-beta precursor protein EC50 = 20600.0 nM 4.69 Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation aft... 28759879

Literature References

PubMed DOI Target Context # Activities
20092326 10.1021/np900519d NON-PROTEIN TARGET 22
20092326 10.1021/np900519d MDA-MB-435 11
20092326 10.1021/np900519d SNB-75 11
20092326 10.1021/np900519d U-251 11
20092326 10.1021/np900519d LOX IMVI 11
20092326 10.1021/np900519d Malme-3M 11
20092326 10.1021/np900519d SK-MEL-2 11
20092326 10.1021/np900519d SK-MEL-28 11
20092326 10.1021/np900519d ACHN 11
20092326 10.1021/np900519d RXF 393 11
20092326 10.1021/np900519d CAKI-1 11
20092326 10.1021/np900519d TK-10 11
20092326 10.1021/np900519d SN12C 11
20092326 10.1021/np900519d UO-31 11
20092326 10.1021/np900519d DU-145 11
20092326 10.1021/np900519d MCF7 11
20092326 10.1021/np900519d NCI/ADR-RES 11
20092326 10.1021/np900519d MDA-MB-231 11
20092326 10.1021/np900519d BT-549 11
20092326 10.1021/np900519d T47D 11

Data from ChEMBL 36 via Core Engine