Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FAPUWITXSCHHNW-UHFFFAOYSA-N
Smiles ClCC#CC[Se]c1c(SCC#C)cnc2ccccc12
InChI
InChI=1S/C16H12ClNSSe/c1-2-10-19-15-12-18-14-8-4-3-7-13(14)16(15)20-11-6-5-9-17/h1,3-4,7-8,12H,9-11H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H12ClNSSe
Molecular Weight 364.75
AlogP None
Hydrogen Bond Acceptor None
Hydrogen Bond Donor None
Number of Rotational Bond None
Polar Surface Area None
Molecular species None
Aromatic Rings None
Heavy Atoms None
Assay Description Organism Bioactivity Reference
Antiproliferative activity against Mus musculus (mouse) B16 cells after 72 hr Mus musculus 7.1 ug ml-1
Antiproliferative activity against Mus musculus (mouse) P388 cells after 72 hr Mus musculus 0.8 ug ml-1
Antiproliferative activity against Homo sapiens (human) T47D cells after 72 hr Homo sapiens 0.4 ug ml-1
Antiproliferative activity against Homo sapiens (human) CCRF-CEM cells after 72 hr Homo sapiens 1.8 ug ml-1
Antiproliferative activity against Homo sapiens (human) SW707 cells after 72 hr Homo sapiens 3.2 ug ml-1

Cross References

Resources Reference
ChEMBL CHEMBL2261847
PubChem 76326581