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Compound Detail

CHEMBL368670

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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 CHEMBL368670
Phase Preclinical
Structure Type MOL
InChI Key LLSIBTDXBWUAIU-KRWDZBQOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
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 3 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.25 6.25 560.0 1
Tubulin
CHEMBL2095182
 IC50 6.22 6.22 600.0 1
CA46
CHEMBL612566
 IC50 5.47 5.47 3400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 560.0 nM 6.25 Inhibition of tubulin polymerization 14987069
Tubulin IC50 = 600.0 nM 6.22 Inhibition of Tubulin polymerization after 20 minutes of administration at 30 de... 9083485
CA46 IC50 = 3400.0 nM 5.47 Inhibits the growth of the human Burkitt lymphoma CA46 cell 9083485

Literature References

PubMed DOI Target Context # Activities
9083485 10.1021/jm960663k Tubulin 1
9083485 10.1021/jm960663k Tubulin alpha chain 1
9083485 10.1021/jm960663k CA46 1
14987069 10.1021/np030373o Unchecked 1

Data from ChEMBL 36 via Core Engine