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Compound Detail

CHEMBL4170593

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CCOC1=CC(=O)C(C)=C([S@@+]([O-])c2ccc(C)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4170593
Phase Preclinical
Structure Type MOL
InChI Key AKWDSVDKMIBHLB-NRFANRHFSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.45
ALogP
4
HBA
0
HBD
66.4
PSA (Ų)
0.63
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 C16H16O4S
MW 304.37
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 0.43

Activity Summary

IC50 4 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-475
CHEMBL1075586
 IC50 5.26 5.26 5500.0 1
Huh-7
CHEMBL614039
 IC50 5.16 5.16 7000.0 1
Hep 3B2
CHEMBL4296437
 IC50 4.92 4.92 12000.0 1
Mahlavu
CHEMBL4296473
 IC50 4.74 4.74 18300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-475 IC50 = 5500.0 nM 5.26 Cytotoxicity against human SNU475 cells assessed as growth inhibition after 72 h... 30108693
Huh-7 IC50 = 7000.0 nM 5.16 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 30108693
Hep 3B2 IC50 = 12000.0 nM 4.92 Cytotoxicity against human Hep3B cells assessed as growth inhibition after 72 hr... 30108693
Mahlavu IC50 = 18300.0 nM 4.74 Cytotoxicity against human Mahlavu cells assessed as growth inhibition after 72 ... 30108693

Literature References

PubMed DOI Target Context # Activities
30108693 10.1039/C6MD00392C Hep 3B2 4
30108693 10.1039/C6MD00392C Huh-7 4
30108693 10.1039/C6MD00392C Mahlavu 3
30108693 10.1039/C6MD00392C SNU-475 3

Data from ChEMBL 36 via Core Engine