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Compound Detail

CHEMBL509714

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COc1cc(/C=C\c2cc(O)c3ccsc3c2)cc2sccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509714
Phase Preclinical
Structure Type MOL
InChI Key UEIXPKTWNPOXRT-IHWYPQMZSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

338.4
MW (Da)
6.00
ALogP
4
HBA
1
HBD
29.5
PSA (Ų)
0.46
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14O2S2
MW 338.45
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness -0.07

Activity Summary

IC50 3 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.61 7.61 24.3 1
BMEC
CHEMBL613880
 IC50 6.6 6.6 250.0 1
NCI-H460
CHEMBL396
 IC50 6.51 6.51 312.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 24.3 nM 7.61 Inhibition of tubulin polymerization 18783207
BMEC IC50 = 250.0 nM 6.6 Cytotoxicity against BMEC by sulforhodamine B test 18783207
NCI-H460 IC50 = 312.0 nM 6.51 Cytotoxicity against human H460 cells by sulforhodamine B test 18783207

Literature References

PubMed DOI Target Context # Activities
18783207 10.1021/jm8005004 Unchecked 2
18783207 10.1021/jm8005004 BMEC 1
18783207 10.1021/jm8005004 NCI-H460 1

Data from ChEMBL 36 via Core Engine