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Compound Detail

CHEMBL2313798

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COc1cc(Cc2c(-c3ccsc3)[nH]c3ccccc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2313798
Phase Preclinical
Structure Type MOL
InChI Key GFJIFTBSRXFPFT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
5.51
ALogP
4
HBA
1
HBD
43.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21NO3S
MW 379.48
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 6.47 6.47 340.0 1
Tubulin
CHEMBL2095182
 IC50 5.57 5.57 2700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 340.0 nM 6.47 Cytotoxicity against human MCF7 cells assessed as growth inhibition by trypan bl... 23214452
Tubulin IC50 = 2700.0 nM 5.57 Inhibition of tubulin (unknown origin) polymerization preincubated for 15 mins b... 23214452

Literature References

PubMed DOI Target Context # Activities
23214452 10.1021/jm3013097 Tubulin 2
23214452 10.1021/jm3013097 MCF7 1

Data from ChEMBL 36 via Core Engine