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Compound Detail

CHEMBL4174446

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COC1=CC(=O)C([S@@+]([O-])c2ccc(C)cc2)=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4174446
Phase Preclinical
Structure Type MOL
InChI Key HSBGWPZAHKXBCW-IBGZPJMESA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

276.3
MW (Da)
1.67
ALogP
4
HBA
0
HBD
66.4
PSA (Ų)
0.62
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 C14H12O4S
MW 276.31
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.51

Activity Summary

IC50 4 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SNU-475
CHEMBL1075586
 IC50 5.05 5.05 9000.0 1
Hep 3B2
CHEMBL4296437
 IC50 5.0 5.0 9900.0 1
Huh-7
CHEMBL614039
 IC50 4.97 4.97 10600.0 1
Mahlavu
CHEMBL4296473
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SNU-475 IC50 = 9000.0 nM 5.05 Cytotoxicity against human SNU475 cells assessed as growth inhibition after 72 h... 30108693
Hep 3B2 IC50 = 9900.0 nM 5.0 Cytotoxicity against human Hep3B cells assessed as growth inhibition after 72 hr... 30108693
Huh-7 IC50 = 10600.0 nM 4.97 Cytotoxicity against human HuH7 cells assessed as growth inhibition after 72 hrs... 30108693
Mahlavu IC50 = 11300.0 nM 4.95 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