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Compound Detail

CHEMBL344892

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CO/N=C(\C#N)C12CCN(CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL344892
Phase Preclinical
Structure Type MOL
InChI Key LRXMLERJAJTUBK-DHZHZOJOSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

179.2
MW (Da)
0.61
ALogP
4
HBA
0
HBD
48.6
PSA (Ų)
0.46
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 C9H13N3O
MW 179.22
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.03

Activity Summary

IC50 8 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.72 6.715 19.0 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.62 6.62 240.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 6.52 6.52 300.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 6.3 6.3 495.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 5.78 5.78 1650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 19.0 nM 7.72 In vitro affinity evaluated using [3H]- oxotremorine as radioligand in rat cereb... 9435896
Muscarinic acetylcholine receptor IC50 = 19.0 nM 7.72 In vitro inhibition of oxotremorine-M (OXO-M) binding to muscarinic receptors of... -
Muscarinic acetylcholine receptor M2 IC50 = 240.0 nM 6.62 In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioliga... 9435896
Muscarinic acetylcholine receptor M3 IC50 = 300.0 nM 6.52 In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioliga... 9435896
Muscarinic acetylcholine receptor M4 IC50 = 495.0 nM 6.3 In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioliga... 9435896
Muscarinic acetylcholine receptor M1 IC50 = 1650.0 nM 5.78 In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinu... 9435896
Muscarinic acetylcholine receptor IC50 = 1950.0 nM 5.71 In vitro affinity evaluated using [3H]- quinuclidinyl benzilate as radioligand i... 9435896
Muscarinic acetylcholine receptor IC50 = 1950.0 nM 5.71 In vitro inhibition of [3H]quinuclidinyl benzilate (QNB) binding to muscarinic r... -

Literature References

PubMed DOI Target Context # Activities
9435896 10.1021/jm9702903 Rattus norvegicus 3
- 10.1016/S0960-894X(00)80533-8 Muscarinic acetylcholine receptor 3
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor 2
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor M1 2
9435896 10.1021/jm9702903 NON-PROTEIN TARGET 2
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor M2 1
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor M3 1
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor M4 1

Data from ChEMBL 36 via Core Engine