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Compound Detail

CHEMBL203031

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1Sc1cc(OC)c(OC)c(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203031
Phase Preclinical
Structure Type MOL
InChI Key XQQCQCPFCINRKZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
4.53
ALogP
7
HBA
1
HBD
79.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23NO6S
MW 417.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 7.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.34 7.34 46.0 1
Tubulin
CHEMBL2095182
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 46.0 nM 7.34 Inhibition of growth of MCF7 cells 16451061
Tubulin IC50 = 2400.0 nM 5.62 Inhibition of tubulin polymerization 16451061

Literature References

PubMed DOI Target Context # Activities
16451061 10.1021/jm050809s Tubulin 2
16451061 10.1021/jm050809s MCF7 1

Data from ChEMBL 36 via Core Engine