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Compound Detail

CHEMBL219353

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O=C1c2ccccc2/C(=C/c2c[nH]c3ccccc23)c2sccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219353
Phase Preclinical
Structure Type MOL
InChI Key JCEXYLQPPRZRCA-WQRHYEAKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
5.36
ALogP
2
HBA
1
HBD
32.9
PSA (Ų)
0.44
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H13NOS
MW 327.41
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -0.41

Activity Summary

IC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.14 6.14 720.0 1
Tubulin
CHEMBL2111354
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 720.0 nM 6.14 Antiproliferative activity against human K562 cell line 17181164
Tubulin IC50 = 2800.0 nM 5.55 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