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Compound Detail

CHEMBL218824

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O=C1c2ccccc2/C(=C/c2cccs2)c2sccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218824
Phase Preclinical
Structure Type MOL
InChI Key FPCBBNIBAOWOSN-GDNBJRDFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

294.4
MW (Da)
4.94
ALogP
3
HBA
0
HBD
17.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H10OS2
MW 294.40
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.05

Activity Summary

IC50 2 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.41 6.41 390.0 1
Tubulin
CHEMBL2111354
 IC50 5.87 5.87 1340.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 390.0 nM 6.41 Antiproliferative activity against human K562 cell line 17181164
Tubulin IC50 = 1340.0 nM 5.87 Inhibition of tubulin polymerization in porcine brain 17181164

Literature References

PubMed DOI Target Context # Activities
17181164 10.1021/jm0605031 K562 1
17181164 10.1021/jm0605031 Tubulin 1

Data from ChEMBL 36 via Core Engine