THIACLOPRID

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII DSV3A944A4
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 HOKKPVIRMVDYPB-UVTDQMKNSA-N
Smiles Clc1ccc(CN2CCS/C/2=N\C#N)cn1
InChI
InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10-

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H9ClN4S
Molecular Weight 252.72
AlogP 2.1
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 77.58
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- - - - 8-22
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- 860-120000 - 240 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor
- 860-120000 - 240 -
Unclassified protein
- - - 220 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Agaricus bisporus
- - - - 22
Aphis gossypii
- - - - 36.9
Aplysia californica
- - - 3.9 -
Drosophila
- - - 1.2 -
Drosophila melanogaster
- 2.7-7.5 - - -
Gallus gallus
- - - 240 -
Homo sapiens
- 100000-120000 - - -
Lymnaea stagnalis
- - - 220 -
Mus musculus
- 860 - - -
Myzus persicae
- 3.4 - 0.041-0.17 -
Oryctolagus cuniculus
- - - - 8

Cross References

Resources Reference
ChEMBL CHEMBL451432
FDA SRS DSV3A944A4
PDB TH4
SureChEMBL SCHEMBL26490
ZINC ZINC13828082
CONTENTS