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Compound Detail

CHEMBL2409554

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COc1cc(SSc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2409554
Phase Preclinical
Structure Type MOL
InChI Key YMVGXEOYSWMCKV-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
4.54
ALogP
8
HBA
0
HBD
55.4
PSA (Ų)
0.57
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22O6S2
MW 398.50
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness 0.03

Activity Summary

IC50 4 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.27 5.27 5400.0 1
PC-3
CHEMBL390
 IC50 5.17 5.17 6750.0 1
HT-29
CHEMBL384
 IC50 4.12 4.12 76540.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5400.0 nM 5.27 Inhibition of bovine brain tubulin polymerization incubated for 15 mins prior to... 23810282
PC-3 IC50 = 6750.0 nM 5.17 Cytotoxicity against human PC3 cells after 48 hrs by sulforhodamine B assay 23810282
HT-29 IC50 = 76540.0 nM 4.12 Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay 23810282

Literature References

PubMed DOI Target Context # Activities
23810282 10.1016/j.bmcl.2013.06.009 Unchecked 2
23810282 10.1016/j.bmcl.2013.06.009 MCF7 1
23810282 10.1016/j.bmcl.2013.06.009 NON-PROTEIN TARGET 1
23810282 10.1016/j.bmcl.2013.06.009 HT-29 1
23810282 10.1016/j.bmcl.2013.06.009 PC-3 1

Data from ChEMBL 36 via Core Engine