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Compound Detail

CHEMBL447389

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COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447389
Phase Preclinical
Structure Type MOL
InChI Key KAXDUHWEDZVLIH-ARJAWSKDSA-N

Known Names

ST-2900
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

312.4
MW (Da)
4.79
ALogP
4
HBA
1
HBD
38.7
PSA (Ų)
0.70
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 C18H16O3S
MW 312.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.21

Activity Summary

IC50 3 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.42 8.165 3.8 2
BMEC
CHEMBL613880
 IC50 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3.8 nM 8.42 Displacement of [3H]colchicine from tubulin by scintillation proximity assay 18783207
Unchecked IC50 = 12.3 nM 7.91 Inhibition of tubulin polymerization 18783207
BMEC IC50 = 110.0 nM 6.96 Cytotoxicity against BMEC by sulforhodamine B test 18783207

Literature References

PubMed DOI Target Context # Activities
18783207 10.1021/jm8005004 Unchecked 2
18783207 10.1021/jm8005004 BMEC 1

Data from ChEMBL 36 via Core Engine