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Compound Detail

CHEMBL1788226

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C#Cc1cncc([C@H]2CCCN2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1788226
Phase Preclinical
Structure Type MOL
InChI Key NUPUDYKEEJNZRG-GFCCVEGCSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

186.3
MW (Da)
1.83
ALogP
2
HBA
0
HBD
16.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14N2
MW 186.26
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.47

Activity Summary

EC50 6 meas. best 5.16
IC50 2 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal nicotinic acetylcholine receptor
CHEMBL3350222
 IC50 7.12 7.12 75.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 5.35 5.35 4500.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.16 4.665 7000.0 2
Acetylcholine receptor subunit delta
CHEMBL3916
 EC50 5.1 4.805 8000.0 2
Nicotinic acetylcholine receptor alpha2/beta4
CHEMBL3038459
 EC50 5.05 4.795 9000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal nicotinic acetylcholine receptor IC50 = 75.0 nM 7.12 Binding affinity at NAChRs was determined by measuring the displacement of ([3H]... 8765504
Muscarinic acetylcholine receptor IC50 = 4500.0 nM 5.35 Muscarinic acetylcholine receptor binding (rat cortical membranes) was determine... 8765504
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 7000.0 nM 5.16 The compound was tested on recombinant human alpha3-beta4 cell lines of Human em... 8765504
Acetylcholine receptor subunit delta EC50 = 8000.0 nM 5.1 The compound was tested on recombinant human alpha4-beta4 cell lines of HUman em... 8765504
Nicotinic acetylcholine receptor alpha2/beta4 EC50 = 9000.0 nM 5.05 The compound was tested on recombinant human alpha2-beta4 cell lines of HUman em... 8765504
Nicotinic acetylcholine receptor alpha2/beta4 EC50 = 29000.0 nM 4.54 The compound was tested on recombinant human alpha2-beta4 cell lines of Human em... 8765504
Acetylcholine receptor subunit delta EC50 = 31000.0 nM 4.51 The compound was tested on recombinant human alpha4-beta4 cell lines of HUman em... 8765504
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 68000.0 nM 4.17 The compound was tested on recombinant human alpha3-beta4 cell lines of HUman em... 8765504

Literature References

PubMed DOI Target Context # Activities
8765504 10.1021/jm960328w Nicotinic acetylcholine receptor alpha2/beta4 2
8765504 10.1021/jm960328w Neuronal acetylcholine receptor; alpha3/beta4 2
8765504 10.1021/jm960328w Acetylcholine receptor subunit delta 2
8765504 10.1021/jm960328w Neuronal acetylcholine receptor; alpha4/beta2 2
8765504 10.1021/jm960328w Neuronal nicotinic acetylcholine receptor 1
8765504 10.1021/jm960328w Muscarinic acetylcholine receptor 1
8765504 10.1021/jm960328w Rattus norvegicus 1
8765504 10.1021/jm960328w Muscle-type nicotinic acetylcholine receptor 1
8765504 10.1021/jm960328w Acetylcholine receptor; alpha1/beta1/delta/gamma 1

Data from ChEMBL 36 via Core Engine