NEREISTOXIN

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Search structure


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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	DSOOGBGKEWZRIH-UHFFFAOYSA-N
Smiles	CN(C)C1CSSC1
InChI	InChI=1S/C5H11NS2/c1-6(2)5-3-7-8-4-5/h5H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C5H11NS2
Molecular Weight	149.28
AlogP	1.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	53.84
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	8.0

Assay Description	Organism	Bioactivity	Reference
Insecticidal activity against Tetranychus urticae (two-spotted spider mite) in kidney bean plant leaf assessed as mortality at 500 ppm after 2 days	Tetranychus urticae	30.0 %
Insecticidal activity against 5th instar larva of Chilo suppressalis assessed as mortality at 50 ug/g after 48 hr	Chilo suppressalis	100.0 %
Insecticidal activity against third-instar larvae of Spodoptera litura in soybean seedlings assessed as mortality at 500 ppm after 48 hr	Spodoptera litura	90.0 %
Insecticidal activity against Tetranychus urticae (two-spotted spider mite) in kidney bean plant leaf assessed as mortality at 500 ppm after 2 days	Tetranychus urticae	50.0 %
Insecticidal activity against 3rd instar larva of Laodelphax striatella (small brown planthopper) assessed as mortality at 50 ppm after 6 days	Laodelphax striatella	80.0 %
Insecticidal activity against 5th instar larva of Chilo suppressalis assessed as mortality at 50 ug/g after 48 hr	Chilo suppressalis	100.0 %
Displacement of [3H]alpha-bungarotoxin from nAChR in honeybee head membrane after 60 min by scintillation counting	Apis mellifera	254000.0 nM
Displacement of [3H]alpha-bungarotoxin from nAChR in Musca domestica (house fly) head membrane after 60 min by scintillation counting	Musca domestica	187000.0 nM
Increase in [3H]PCP binding to nAChR in Torpedo nobiliana electric organs membranes by scintillation counting method	Torpedo nobiliana	None
Displacement of [3H]alpha-BGT from nAChR in Torpedo nobiliana electric organs membranes by scintillation counting method	Torpedo nobiliana	953000.0 nM
Displacement of [3H]PCP from nAChR in Torpedo nobiliana electric organs membranes in presence of 100 uM carbachol by scintillation counting method	Torpedo nobiliana	1068000.0 nM
Insecticidal activity against 3 to 5 day old female Musca domestica (house fly) assessed as induction of leg tremors at >2 ug/female fly applied topically on notum measured after 24 hr	Musca domestica	None
Insecticidal activity against 3 to 5 day old female Musca domestica (house fly) assessed as induction of anesthetic effect applied topically on notum measured after 24 hr	Musca domestica	None
Displacement of [3H]alpha-BGT from nAChR in Apis mellifera (honeybee) head homogenates	Apis mellifera	228000.0 nM
Displacement of [3H]PCP from nAChR in Apis mellifera (honeybee0 head homogenates	Apis mellifera	30700.0 nM
Insecticidal activity against 3 to 5 day old female Musca domestica (house fly) assessed as compound level causing insect mortality per female applied topically on notum measured after 24 hr	Musca domestica	0.49 ug

Cross References

Resources	Reference
ChEMBL	CHEMBL2285758
PubChem	15402
SureChEMBL	SCHEMBL10646903

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).