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 PESCKGLGPVJVRJ-UHFFFAOYSA-N
Smiles Oc1ccc(Br)c2C(=O)c3ccccc3C(=O)c12
InChI
InChI=1S/C14H7BrO3/c15-9-5-6-10(16)12-11(9)13(17)7-3-1-2-4-8(7)14(12)18/h1-6,16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H7BrO3
Molecular Weight 303.11
AlogP 3.31
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 0.0
Polar Surface Area 54.37
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Antioxidant activity measured after 3 min by ferric thiocyanate method None None
Cytotoxicity against Homo sapiens (human) H460 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 20000.0 nM
Cytotoxicity against Homo sapiens (human) DU145 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 27000.0 nM
Cytotoxicity against Homo sapiens (human) MES-SA cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 14000.0 nM
Cytotoxicity against Homo sapiens (human) MES-SA/Dx5 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 20000.0 nM
Cytotoxicity against Homo sapiens (human) MCF7 cells assessed as inhibition of cell survival after 96 hr by MTT assay Homo sapiens 36000.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2297206
PubChem 637241
SureChEMBL SCHEMBL9167440