Compound Detail

CHEMBL451432

THIACLOPRID

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N#C/N=C1\SCCN1Cc1ccc(Cl)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL451432
Name	THIACLOPRID
Phase	Preclinical
Structure Type	MOL
InChI Key	HOKKPVIRMVDYPB-UVTDQMKNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

252.7

MW (Da)

2.12

ALogP

HBA

HBD

52.3

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C10H9ClN4S
MW	252.73
Aromatic Rings	1
Heavy Atoms	16
NP-Likeness	-1.91

Activity Summary

IC50 9 meas. best 8.57

Ki 8 meas. best 10.39

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	10.39	9.06	0.0	4
Acetylcholine receptor subunit beta-like 2 CHEMBL2366470	Ki	8.92	8.92	1.2	1
Acetylcholine receptor subunit beta-like 2 CHEMBL2366470	IC50	8.57	8.345	2.7	2
Unchecked CHEMBL612545	IC50	8.57	8.3333	2.7	3
Soluble acetylcholine receptor CHEMBL1944497	Ki	8.41	8.41	3.9	1
Acetylcholine-binding protein CHEMBL6084	Ki	6.66	6.66	220.0	1
Neuronal acetylcholine receptor subunit alpha-4 CHEMBL5569	Ki	6.62	6.62	240.0	1
Neuronal acetylcholine receptor subunit alpha-4 CHEMBL4457	IC50	6.07	6.07	860.0	1
Neuronal acetylcholine receptor subunit alpha-4 CHEMBL5569	IC50	6.07	6.07	860.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.041	nM	10.39	Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae 4106A (green peach ...	23112103
Unchecked	Ki	=	0.17	nM	9.77	Displacement of [3H]IMD from nAChR in Myzus persicae 4106A (green peach aphid) m...	23112103
Acetylcholine receptor subunit beta-like 2	Ki	=	1.2	nM	8.92	Binding affinity to Drosophila brain nicotinic acetylcholine receptor assessed a...	21341671
Unchecked	IC50	=	2.7	nM	8.57	Displacement of [3H]IMI from nAChR in Drosophila brain	18570364
Acetylcholine receptor subunit beta-like 2	IC50	=	2.7	nM	8.57	Inhibition of [3H]IMI binding to Drosophila melanogaster neuronal acetylcholine ...	11312774
Unchecked	IC50	=	3.4	nM	8.47	Displacement of [3H]IMI from nicotinic acetylcholine receptor in Myzus persicae ...	10936213
Soluble acetylcholine receptor	Ki	=	3.9	nM	8.41	Binding affinity to salt water mollusc Aplysia californica AChBP Y55W mutant ass...	21341671
Acetylcholine receptor subunit beta-like 2	IC50	=	7.5	nM	8.12	Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila mela...	10936213
Unchecked	Ki	=	8.4	nM	8.08	Displacement of [3H]EPI from Aplysia AChBP expressed in HEK293S cells by scintil...	17485662
Unchecked	Ki	=	9.9	nM	8.0	Displacement of [3H]ACE from Aplysia AChBP expressed in HEK293S cells by scintil...	17485662
Unchecked	IC50	=	11.0	nM	7.96	Displacement of [3H]IMI from peach-potato aphid alpha2/rat beta2 nAChR hybrid re...	18570364
Acetylcholine-binding protein	Ki	=	220.0	nM	6.66	Binding affinity to freshwater snail Lymnaea stagnalis AChBP assessed as [3H]EPI...	21341671
Neuronal acetylcholine receptor subunit alpha-4	Ki	=	240.0	nM	6.62	Binding affinity to recombinant Gallus gallus (chicken) alpha4beta2 nicotinic ac...	21341671
Neuronal acetylcholine receptor subunit alpha-4	IC50	=	860.0	nM	6.07	Displacement of [3H]nicotine from chick alpha4beta2 nAChR	18570364
Neuronal acetylcholine receptor subunit alpha-4	IC50	=	860.0	nM	6.07	Inhibition of [3H]nicotine binding to alpha4 nicotinic acetylcholine receptor in...	11312774
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	100000.0	nM	4.0	Inhibition of [3H]alpha-BGT binding to alpha7 nicotinic acetylcholine receptor i...	11312774

Literature References

PubMed	DOI	Target Context	# Activities
19206104	10.1002/ps.1721	Galendromus occidentalis	10
21714058	10.1002/ps.2207	Aphis gossypii	10
-	10.1584/jpestics.27.267	Periplaneta americana	5
22847768	10.1002/ps.3372	Frankliniella occidentalis	4
18570364	10.1021/jm800191a	Unchecked	3
11312774	10.1021/jf000873c	No relevant target	3
19562662	10.1002/ps.1808	Bemisia tabaci	3
23112103	10.1002/ps.3413	Unchecked	3
-	10.1016/j.cropro.2011.12.007	Trichogramma nubilale	3
18570364	10.1021/jm800191a	Musca domestica	2
23112103	10.1002/ps.3413	Myzus persicae	2
21476569	10.1021/jf200485k	Aldehyde oxidase 1	2
21476569	10.1021/jf200485k	Unchecked	2
21476569	10.1021/jf200485k	Tyrosinase	2
17485662	10.1073/pnas.0703309104	Unchecked	2
21476569	10.1021/jf200485k	Zea mays	1
21476569	10.1021/jf200485k	Glycine max	1
21476569	10.1021/jf200485k	Gossypium hirsutum	1
18570364	10.1021/jm800191a	No relevant target	1
18570364	10.1021/jm800191a	Mus musculus	1

Data from ChEMBL 36 via Core Engine