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Compound Detail

CHEMBL1800905

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COc1ccc(-c2ccoc2-c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800905
Phase Preclinical
Structure Type MOL
InChI Key FNSNYNXXMRWRBJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.35
ALogP
6
HBA
1
HBD
70.3
PSA (Ų)
0.71
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 C20H20O6
MW 356.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.65

Activity Summary

IC50 2 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 8.62 8.62 2.4 1
HeLa
CHEMBL399
 IC50 8.51 8.51 3.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 2.4 nM 8.62 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 21696175
HeLa IC50 = 3.1 nM 8.51 Cytotoxicity against human HeLa cells assessed as cell viability after 48 hrs by... 21696175

Literature References

PubMed DOI Target Context # Activities
21696175 10.1021/jm200555r Tubulin alpha 3
21696175 10.1021/jm200555r SH-SY5Y 2
21696175 10.1021/jm200555r HeLa 2

Data from ChEMBL 36 via Core Engine