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Compound Detail

CHEMBL2229409

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O=[N+]([O-])/N=C1\NCCN1CC1CCOC1

Basic Information

ChEMBL ID CHEMBL2229409
Phase Preclinical
Structure Type MOL
InChI Key CZFYGUKMSVUSPJ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

214.2
MW (Da)
-0.52
ALogP
3
HBA
1
HBD
80.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H14N4O3
MW 214.22
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.51

Activity Summary

EC50 1 meas.
Ki 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 110.0 nM 6.96 Displacement of [3H]IMI from nicotinic acetylcholine receptor in Drosophila mela... 19253973

Literature References

PubMed DOI Target Context # Activities
20919736 10.1021/jf1030778 Acetylcholine receptor subunit beta-like 2 2
- 10.1584/jpestics.27.374 Unchecked 2
20919736 10.1021/jf1030778 Nephotettix cincticeps 1
20919736 10.1021/jf1030778 Laodelphax striatellus 1
19253973 10.1021/jf803985r Aphis gossypii 1
19253973 10.1021/jf803985r Unchecked 1
- 10.1584/jpestics.29.348 Nephotettix cincticeps 1
- 10.1584/jpestics.29.348 Laodelphax striatellus 1

Data from ChEMBL 36 via Core Engine