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Compound Detail

CHEMBL1800903

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COc1ccc(-c2cscc2-c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800903
Phase Preclinical
Structure Type MOL
InChI Key YUGNRKRBKUUHIF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
4.82
ALogP
6
HBA
1
HBD
57.1
PSA (Ų)
0.67
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 C20H20O5S
MW 372.44
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.23

Activity Summary

IC50 2 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SH-SY5Y
CHEMBL614910
 IC50 7.1 7.1 79.0 1
HeLa
CHEMBL399
 IC50 6.7 6.7 200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SH-SY5Y IC50 = 79.0 nM 7.1 Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... 21696175
HeLa IC50 = 200.0 nM 6.7 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
21696175 10.1021/jm200555r Liver microsomes 2

Data from ChEMBL 36 via Core Engine