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Compound Detail

CHEMBL462055

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COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc2c1OCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL462055
Phase Preclinical
Structure Type MOL
InChI Key NCFLKWNDPPVQKH-IHWYPQMZSA-N

Known Names

ST-2892
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

326.4
MW (Da)
4.51
ALogP
5
HBA
1
HBD
47.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14O4S
MW 326.37
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.19

Activity Summary

IC50 3 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.31 8.08 4.9 2
BMEC
CHEMBL613880
 IC50 6.06 6.06 880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4.9 nM 8.31 Displacement of [3H]colchicine from tubulin by scintillation proximity assay 18783207
Unchecked IC50 = 14.2 nM 7.85 Inhibition of tubulin polymerization 18783207
BMEC IC50 = 880.0 nM 6.06 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