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Compound Detail

CHEMBL218923

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COc1cc(/C=C2/c3ccccc3C(=O)c3ccsc32)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL218923
Phase Preclinical
Structure Type MOL
InChI Key BJDQGGKXNPRQBU-YBEGLDIGSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
4.60
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.58
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 C20H14O3S
MW 334.40
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.05

Activity Summary

IC50 2 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.0 7.0 100.0 1
Tubulin
CHEMBL2111354
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 100.0 nM 7.0 Antiproliferative activity against human K562 cell line 17181164
Tubulin IC50 = 880.0 nM 6.06 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