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Compound Detail

CHEMBL3945546

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CC1Oc2cc(O)c3c(=O)c4c5c(c(O)cc4oc3c2C1(C)C)OC(C)(C)C=C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3945546
Phase Preclinical
Structure Type MOL
InChI Key VNIIWYXDSWVLIC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
4.60
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.54
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 C23H22O6
MW 394.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness 2.92

Activity Summary

EC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 3500.0 nM 5.46 Neuroprotective activity in human SH-SY5Y cells assessed as reduction in oxygen ... 27420919

Literature References

PubMed DOI Target Context # Activities
27420919 10.1021/acs.jnatprod.6b00204 NON-PROTEIN TARGET 2

Data from ChEMBL 36 via Core Engine