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Compound Detail

CHEMBL176317

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COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1C(OC(=O)c1ccccc1)CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL176317
Phase Preclinical
Structure Type MOL
InChI Key CWARTOYHSULRGH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
5.31
ALogP
7
HBA
0
HBD
71.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26O6S
MW 478.57
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness 0.76

Activity Summary

IC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tubulin
CHEMBL2095182
 IC50 5.85 5.85 1400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tubulin IC50 = 1400.0 nM 5.85 Inhibition of Tubulin polymerization after 20 minutes of administration at 30 de... 9083485

Literature References

PubMed DOI Target Context # Activities
9083485 10.1021/jm960663k Tubulin 1

Data from ChEMBL 36 via Core Engine