Compound Detail

CHEMBL71046

DESCYANOTHIACLOPRID

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N=C1SCCN1Cc1ccc(Cl)nc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL71046
Name	DESCYANOTHIACLOPRID
Phase	Preclinical
Structure Type	MOL
InChI Key	WJLMZDWUGGHQEH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

227.7

MW (Da)

2.22

ALogP

HBA

HBD

40.0

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C9H10ClN3S
MW	227.72
Aromatic Rings	1
Heavy Atoms	14
NP-Likeness	-1.52

Activity Summary

Ki 6 meas. best 9.22

IC50 5 meas. best 8.64

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Soluble acetylcholine receptor CHEMBL1944497	Ki	9.22	9.22	0.6	1
Neuronal acetylcholine receptor subunit alpha-4 CHEMBL5569	Ki	8.92	8.92	1.2	1
Neuronal acetylcholine receptor; alpha4/beta2 CHEMBL1907596	IC50	8.64	8.64	2.3	1
Neuronal acetylcholine receptor subunit alpha-4 CHEMBL4457	IC50	8.36	8.36	4.4	1
Unchecked CHEMBL612545	Ki	8.07	8.035	8.5	2
Acetylcholine-binding protein CHEMBL6084	Ki	7.8	7.8	16.0	1
Acetylcholine receptor subunit beta-like 2 CHEMBL2366470	Ki	6.89	6.89	130.0	1
Acetylcholine receptor subunit beta-like 2 CHEMBL2366470	IC50	6.7	6.7	200.0	1
Neuronal acetylcholine receptor subunit alpha-7 CHEMBL2492	IC50	5.22	5.22	6000.0	1
Acetylcholine receptor subunit alpha CHEMBL4808	IC50	5.22	5.22	6000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Soluble acetylcholine receptor	Ki	=	0.6	nM	9.22	Binding affinity to salt water mollusc Aplysia californica AChBP Y55W mutant ass...	21341671
Neuronal acetylcholine receptor subunit alpha-4	Ki	=	1.2	nM	8.92	Binding affinity to recombinant Gallus gallus (chicken) alpha4beta2 nicotinic ac...	21341671
Neuronal acetylcholine receptor; alpha4/beta2	IC50	=	2.3	nM	8.64	Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR.	10377228
Neuronal acetylcholine receptor subunit alpha-4	IC50	=	4.4	nM	8.36	Inhibition of [3H]nicotine binding to alpha4 nicotinic acetylcholine receptor in...	11312774
Unchecked	Ki	=	8.5	nM	8.07	Displacement of [3H]EPI from Aplysia AChBP expressed in HEK293S cells by scintil...	17485662
Unchecked	Ki	=	10.0	nM	8.0	Displacement of [3H]ACE from Aplysia AChBP expressed in HEK293S cells by scintil...	17485662
Acetylcholine-binding protein	Ki	=	16.0	nM	7.8	Binding affinity to freshwater snail Lymnaea stagnalis AChBP assessed as [3H]EPI...	21341671
Acetylcholine receptor subunit beta-like 2	Ki	=	130.0	nM	6.89	Binding affinity to Drosophila brain nicotinic acetylcholine receptor assessed a...	21341671
Acetylcholine receptor subunit beta-like 2	IC50	=	200.0	nM	6.7	Inhibition of [3H]IMI binding to Drosophila melanogaster neuronal acetylcholine ...	11312774
Neuronal acetylcholine receptor subunit alpha-7	IC50	=	6000.0	nM	5.22	Inhibition of [3H]alpha-BGT binding to alpha7 nicotinic acetylcholine receptor i...	11312774
Acetylcholine receptor subunit alpha	IC50	=	6000.0	nM	5.22	Inhibition of [3H]alpha-BGT binding to alpha1 nicotinic acetylcholine receptor i...	11312774

Literature References

PubMed	DOI	Target Context	# Activities
11312774	10.1021/jf000873c	No relevant target	3
17485662	10.1073/pnas.0703309104	Unchecked	2
10377228	10.1021/jm980721x	Neuronal acetylcholine receptor; alpha4/beta2	1
21341671	10.1021/jf1019455	Acetylcholine-binding protein	1
21341671	10.1021/jf1019455	Soluble acetylcholine receptor	1
21341671	10.1021/jf1019455	Neuronal acetylcholine receptor subunit alpha-4	1
21341671	10.1021/jf1019455	Acetylcholine receptor subunit beta-like 2	1
11312774	10.1021/jf000873c	Neuronal acetylcholine receptor subunit alpha-4	1
11312774	10.1021/jf000873c	Neuronal acetylcholine receptor subunit alpha-3	1
11312774	10.1021/jf000873c	Neuronal acetylcholine receptor subunit alpha-7	1
11312774	10.1021/jf000873c	Acetylcholine receptor subunit alpha	1
11312774	10.1021/jf000873c	Acetylcholine receptor subunit beta-like 2	1
11312774	10.1021/jf000873c	Mus musculus	1
11312774	10.1021/jf000873c	Musca domestica	1

Data from ChEMBL 36 via Core Engine