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Compound Detail

CHEMBL219100

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COc1cc(/C=C2/c3ccccc3C(=O)c3ccsc32)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219100
Phase Preclinical
Structure Type MOL
InChI Key HAMJOHPNEQPOCY-YVLHZVERSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
4.91
ALogP
5
HBA
0
HBD
44.8
PSA (Ų)
0.51
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 C22H18O4S
MW 378.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.21

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.22 6.22 600.0 1
Tubulin
CHEMBL2111354
 IC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 600.0 nM 6.22 Antiproliferative activity against human K562 cell line 17181164
Tubulin IC50 = 7400.0 nM 5.13 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