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Compound Detail

CHEMBL380903

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CCOC(=O)c1[nH]c2ccc(OC)cc2c1Sc1cccc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL380903
Phase Preclinical
Structure Type MOL
InChI Key XWJPQPYTEYFHPM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
4.51
ALogP
5
HBA
1
HBD
60.5
PSA (Ų)
0.66
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 C19H19NO4S
MW 357.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -0.78

Activity Summary

IC50 3 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.55 6.55 280.0 1
SCLC
CHEMBL612541
 IC50 6.23 6.23 584.0 1
Tubulin
CHEMBL2095182
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 280.0 nM 6.55 Inhibition of growth of MCF7 cells 16451061
SCLC IC50 = 584.0 nM 6.23 Inhibition of growth of SCLC cells 16451061
Tubulin IC50 = 3100.0 nM 5.51 Inhibition of tubulin polymerization 16451061

Literature References

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

Data from ChEMBL 36 via Core Engine