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Compound Detail

CHEMBL2270633

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O=[N+]([O-])/C=C1/NCCCN1Cc1ccc(Cl)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2270633
Phase Preclinical
Structure Type MOL
InChI Key GEOWRBWWMXCKFQ-FLIBITNWSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

268.7
MW (Da)
1.61
ALogP
5
HBA
1
HBD
71.3
PSA (Ų)
0.51
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 C11H13ClN4O2
MW 268.70
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.03

Activity Summary

IC50 5 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholine receptor subunit beta-like 2
CHEMBL2366470
 IC50 9.43 9.43 0.4 1
Neuronal acetylcholine receptor subunit alpha-4
CHEMBL4457
 IC50 7.1 7.1 80.0 1
Neuronal acetylcholine receptor subunit alpha-3
CHEMBL3068
 IC50 6.75 6.75 180.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 IC50 6.0 6.0 1000.0 1
Acetylcholine receptor subunit alpha
CHEMBL4808
 IC50 4.09 4.09 81000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholine receptor subunit beta-like 2 IC50 = 0.37 nM 9.43 Inhibition of [3H]IMI binding to Drosophila melanogaster neuronal acetylcholine ... 11312774
Neuronal acetylcholine receptor subunit alpha-4 IC50 = 80.0 nM 7.1 Inhibition of [3H]nicotine binding to alpha4 nicotinic acetylcholine receptor in... 11312774
Neuronal acetylcholine receptor subunit alpha-3 IC50 = 180.0 nM 6.75 Inhibition of [3H]nicotine binding to alpha3 nicotinic acetylcholine receptor in... 11312774
Neuronal acetylcholine receptor subunit alpha-7 IC50 = 1000.0 nM 6.0 Inhibition of [3H]alpha-BGT binding to alpha7 nicotinic acetylcholine receptor i... 11312774
Acetylcholine receptor subunit alpha IC50 = 81000.0 nM 4.09 Inhibition of [3H]alpha-BGT binding to alpha1 nicotinic acetylcholine receptor i... 11312774

Literature References

PubMed DOI Target Context # Activities
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