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Compound Detail

CHEMBL309804

DESNITROIMIDACLOPRID
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N=C1NCCN1Cc1ccc(Cl)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309804
Name DESNITROIMIDACLOPRID
Phase Preclinical
Structure Type MOL
InChI Key UEQZFAGVRGWPDK-UHFFFAOYSA-N
11
Targets
14
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

210.7
MW (Da)
1.07
ALogP
2
HBA
2
HBD
52.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H11ClN4
MW 210.67
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.39

Activity Summary

Ki 8 meas. best 8.66
IC50 6 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 8.66 8.66 2.2 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL5569
 Ki 8.66 8.66 2.2 1
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 IC50 8.22 8.22 6.0 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL4457
 IC50 8.09 8.09 8.2 1
Neuronal acetylcholine receptor subunit alpha-3
CHEMBL3068
 IC50 7.85 7.85 14.0 1
Soluble acetylcholine receptor
CHEMBL1944497
 Ki 7.82 7.82 15.0 1
Acetylcholine-binding protein
CHEMBL6084
 Ki 7.75 7.75 18.0 1
Unchecked
CHEMBL612545
 Ki 7.36 6.9033 44.0 3
Acetylcholine receptor subunit beta-like 2
CHEMBL2366470
 Ki 6.0 6.0 1000.0 1
Acetylcholine receptor subunit beta-like 2
CHEMBL2366470
 IC50 5.82 5.82 1530.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 5.0 5.0 9900.0 1
Acetylcholine receptor subunit alpha
CHEMBL4808
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 2.2 nM 8.66 Potency to displace [3H]nicotine binding to Nicotinic acetylcholine receptor alp... 12061885
Neuronal acetylcholine receptor subunit alpha-4 Ki = 2.2 nM 8.66 Binding affinity to recombinant Gallus gallus (chicken) alpha4beta2 nicotinic ac... 21341671
Neuronal acetylcholine receptor; alpha4/beta2 IC50 = 6.0 nM 8.22 Inhibition of [3H](-)-nicotine binding to recombinant rat alpha4-beta2 nAChR. 10377228
Neuronal acetylcholine receptor subunit alpha-4 IC50 = 8.2 nM 8.09 Inhibition of [3H]nicotine binding to alpha4 nicotinic acetylcholine receptor in... 11312774
Neuronal acetylcholine receptor subunit alpha-3 IC50 = 14.0 nM 7.85 Inhibition of [3H]nicotine binding to alpha3 nicotinic acetylcholine receptor in... 11312774
Soluble acetylcholine receptor Ki = 15.0 nM 7.82 Binding affinity to salt water mollusc Aplysia californica AChBP Y55W mutant ass... 21341671
Acetylcholine-binding protein Ki = 18.0 nM 7.75 Binding affinity to freshwater snail Lymnaea stagnalis AChBP assessed as [3H]EPI... 21341671
Unchecked Ki = 44.0 nM 7.36 Displacement of [3H]EPI from Aplysia AChBP expressed in HEK293S cells by scintil... 17485662
Unchecked Ki = 56.0 nM 7.25 Displacement of [3H]ACE from Aplysia AChBP expressed in HEK293S cells by scintil... 17485662
Unchecked Ki = 800.0 nM 6.1 Potency to displace [3H]IMI binding to Nicotinic acetylcholine receptor from Dro... 12061885
Acetylcholine receptor subunit beta-like 2 Ki = 1000.0 nM 6.0 Binding affinity to Drosophila brain nicotinic acetylcholine receptor assessed a... 21341671
Acetylcholine receptor subunit beta-like 2 IC50 = 1530.0 nM 5.82 Inhibition of [3H]IMI binding to Drosophila melanogaster neuronal acetylcholine ... 11312774
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 9900.0 nM 5.0 Inhibition of [3H]alpha-BGT binding to alpha7 nicotinic acetylcholine receptor i... 11312774
Acetylcholine receptor subunit alpha IC50 = 11000.0 nM 4.96 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
12061885 10.1021/jm010508s Unchecked 2
17485662 10.1073/pnas.0703309104 Unchecked 2
- 10.1271/bbb.56.364 Nephotettix cincticeps 1
11312774 10.1021/jf000873c Musca domestica 1
11312774 10.1021/jf000873c Mus musculus 1
11312774 10.1021/jf000873c Acetylcholine receptor subunit beta-like 2 1
11312774 10.1021/jf000873c Acetylcholine receptor subunit alpha 1
11312774 10.1021/jf000873c Neuronal acetylcholine receptor subunit alpha-7 1
11312774 10.1021/jf000873c Neuronal acetylcholine receptor subunit alpha-3 1
11312774 10.1021/jf000873c Neuronal acetylcholine receptor subunit alpha-4 1
10377228 10.1021/jm980721x Neuronal acetylcholine receptor; alpha4/beta2 1
21341671 10.1021/jf1019455 Acetylcholine receptor subunit beta-like 2 1
21341671 10.1021/jf1019455 Neuronal acetylcholine receptor subunit alpha-4 1
21341671 10.1021/jf1019455 Soluble acetylcholine receptor 1
21341671 10.1021/jf1019455 Acetylcholine-binding protein 1
20718435 10.1021/jf101824y Nephotettix cincticeps 1
12061885 10.1021/jm010508s Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine