DESCYANOTHIACLOPRID

/static/temp/default.svg Search structure
Synonyms
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 WJLMZDWUGGHQEH-UHFFFAOYSA-N
Smiles Clc1ccc(CN2CCSC2=N)cn1
InChI
InChI=1S/C9H10ClN3S/c10-8-2-1-7(5-12-8)6-13-3-4-14-9(13)11/h1-2,5,11H,3-4,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10ClN3S
Molecular Weight 227.71
AlogP 1.96
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 65.28
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
- 4.4-6000 - 1.2 -
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor
- 4.4-6000 - 0.6 -
Unclassified protein
- - - 16 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Aplysia californica
- - - 0.6 -
Drosophila
- - - 130 -
Drosophila melanogaster
- 200 - - -
Gallus gallus
- - - 1.2 -
Homo sapiens
- 6000-6000 - - -
Lymnaea stagnalis
- - - 16 -
Mus musculus
- 4.4 - - -

Cross References

Resources Reference
ChEMBL CHEMBL71046
PubChem 9859386
SureChEMBL SCHEMBL1556829
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