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Compound Detail

CHEMBL368320

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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@H](OC(C)=O)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368320
Phase Preclinical
Structure Type MOL
InChI Key LLSIBTDXBWUAIU-QGZVFWFLSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
4.01
ALogP
7
HBA
0
HBD
71.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24O6S
MW 416.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 1.16

Activity Summary

IC50 2 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2095182
 IC50 5.58 5.58 2600.0 1
CA46
CHEMBL612566
 IC50 4.4 4.4 40000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 2600.0 nM 5.58 Inhibition of Tubulin polymerization after 20 minutes of administration at 30 de... 9083485
CA46 IC50 = 40000.0 nM 4.4 Inhibits the growth of the human Burkitt lymphoma CA46 cell 9083485

Literature References

PubMed DOI Target Context # Activities
9083485 10.1021/jm960663k Tubulin alpha chain 2
9083485 10.1021/jm960663k Tubulin 1
9083485 10.1021/jm960663k CA46 1

Data from ChEMBL 36 via Core Engine