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Compound Detail

CHEMBL453124

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O=C(C=C1c2ccccc2C(=O)c2ccccc21)c1cccs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453124
Phase Preclinical
Structure Type MOL
InChI Key YGPSPUNATNXTBR-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

316.4
MW (Da)
4.61
ALogP
3
HBA
0
HBD
34.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12O2S
MW 316.38
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.28 5.28 5210.0 1
Tubulin
CHEMBL2111354
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 5210.0 nM 5.28 Antiproliferative activity against human K562 cells after 48 hrs 19220018
Tubulin IC50 = 10000.0 nM 5.0 Inhibition of pig brain tubulin polymerization after 30 mins by turbidimetric as... 19220018

Literature References

PubMed DOI Target Context # Activities
19220018 10.1021/jm801338r K562 1
19220018 10.1021/jm801338r Tubulin 1

Data from ChEMBL 36 via Core Engine