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Compound Detail

CHEMBL95352

THIACLOPRID OLEFIN
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N#C/N=c1\sccn1Cc1ccc(Cl)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL95352
Name THIACLOPRID OLEFIN
Phase Preclinical
Structure Type MOL
InChI Key GSPNWTCHDVQYCA-UVTDQMKNSA-N
2
Targets
22
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

250.7
MW (Da)
2.03
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.60
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 C10H7ClN4S
MW 250.71
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -2.13

Activity Summary

Kd 20 meas. best 8.74
Ki 2 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.85 8.85 1.4 1
Unchecked
CHEMBL612545
 Kd 8.74 7.8955 1.8 20
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.4 nM 8.85 Potency to displace [3H]IMI binding to Nicotinic acetylcholine receptor from Dro... 12061885
Unchecked Kd = 1.8 nM 8.74 Displacement of [3H]epibatidine from Aplysia californica AchBP V108M, M116L, Y19... 19459645
Unchecked Kd = 2.8 nM 8.55 Displacement of [3H]epibatidine from wild type Aplysia californica AchBP express... 19459645
Unchecked Kd = 3.0 nM 8.52 Displacement of [3H]epibatidine from Aplysia californica AchBP A107M, M116L muta... 19459645
Unchecked Kd = 3.1 nM 8.51 Displacement of [3H]epibatidine from Aplysia californica AchBP Y195F mutant expr... 19459645
Unchecked Kd = 4.0 nM 8.4 Displacement of [3H]epibatidine from Aplysia californica AchBP A107M mutant expr... 19459645
Unchecked Kd = 4.3 nM 8.37 Displacement of [3H]epibatidine from Aplysia californica AchBP I106M, M116L muta... 19459645
Unchecked Kd = 4.7 nM 8.33 Displacement of [3H]epibatidine from Aplysia californica AchBP M116L,Y195F mutan... 19459645
Unchecked Kd = 4.8 nM 8.32 Displacement of [3H]epibatidine from Aplysia californica AchBP V108M, M116L muta... 19459645
Unchecked Kd = 4.9 nM 8.31 Displacement of [3H]epibatidine from Aplysia californica AchBP I106M, M116L, Y19... 19459645
Unchecked Kd = 5.6 nM 8.25 Displacement of [3H]epibatidine from Aplysia californica AchBP S114M, M116L muta... 19459645
Unchecked Kd = 6.2 nM 8.21 Displacement of [3H]epibatidine from Aplysia californica AchBP S114M mutant expr... 19459645
Unchecked Kd = 9.2 nM 8.04 Displacement of [3H]epibatidine from Aplysia californica AchBP V108M mutant expr... 19459645
Unchecked Kd = 11.0 nM 7.96 Displacement of [3H]epibatidine from Aplysia californica AchBP M116L mutant expr... 19459645
Unchecked Kd = 13.0 nM 7.89 Displacement of [3H]epibatidine from Aplysia californica AchBP S114M, M116L, Y19... 19459645
Unchecked Kd = 20.0 nM 7.7 Displacement of [3H]epibatidine from Aplysia californica AchBP A107M, M116L, Y19... 19459645
Unchecked Kd = 60.0 nM 7.22 Displacement of [3H]epibatidine from Aplysia californica AchBP M116Y, Y195F muta... 19459645
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 120.0 nM 6.92 Potency to displace [3H]nicotine binding to Nicotinic acetylcholine receptor alp... 12061885
Unchecked Kd = 144.0 nM 6.84 Displacement of [3H]epibatidine from Aplysia californica AchBP M116Y mutant expr... 19459645
Unchecked Kd = 239.0 nM 6.62 Displacement of [3H]epibatidine from Aplysia californica AchBP I118M mutant expr... 19459645

Literature References

PubMed DOI Target Context # Activities
19459645 10.1021/jm900153c Unchecked 20
12061885 10.1021/jm010508s Unchecked 2
12061885 10.1021/jm010508s Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine