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Compound Detail

CHEMBL236992

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COc1ccc(S(=O)(=O)Oc2c3ccccc3cc3sccc23)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL236992
Phase Preclinical
Structure Type MOL
InChI Key LMIOTSFPBCRBGK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
4.84
ALogP
6
HBA
0
HBD
61.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16O5S2
MW 400.48
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.77 6.77 170.0 1
Tubulin
CHEMBL2111354
 IC50 5.9 5.9 1270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 170.0 nM 6.77 Antiproliferative activity against human K562 cells after 48 hrs 17973361
Tubulin IC50 = 1270.0 nM 5.9 Inhibition of porcine brain tubulin polymerization 17973361

Literature References

PubMed DOI Target Context # Activities
17973361 10.1021/jm0708984 K562 1
17973361 10.1021/jm0708984 Tubulin 1

Data from ChEMBL 36 via Core Engine