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Compound Detail

CHEMBL237880

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COc1cccc(S(=O)(=O)Oc2c3ccccc3cc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL237880
Phase Preclinical
Structure Type MOL
InChI Key YJAFFQFGYQYJJQ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
4.77
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.39
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16O4S
MW 364.42
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -0.59

Activity Summary

IC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2111354
 IC50 6.41 6.41 390.0 1
K562
CHEMBL385
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 390.0 nM 6.41 Inhibition of porcine brain tubulin polymerization 17973361
K562 IC50 = 480.0 nM 6.32 Antiproliferative activity against human K562 cells after 48 hrs 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