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Compound Detail

CHEMBL192786

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COc1ccc(-c2nonc2-c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192786
Phase Preclinical
Structure Type MOL
InChI Key QRDXRGCBVKJYSX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.14
ALogP
8
HBA
1
HBD
96.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N2O6
MW 358.35
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.15

Activity Summary

IC50 1 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 8.85 8.85 1.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 1.4 nM 8.85 Cytotoxicity against SH-SY5Y human neuroblastoma cell line was determined 15857132

Literature References

PubMed DOI Target Context # Activities
15857132 10.1021/jm049096o SH-SY5Y 1

Data from ChEMBL 36 via Core Engine