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Compound Detail

CHEMBL132698

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CO/N=C/[C@H]1CN2CC[C@H]1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL132698
Phase Preclinical
Structure Type MOL
InChI Key IQCCZGULZZAZRT-JMJMLWOWSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

154.2
MW (Da)
0.57
ALogP
3
HBA
0
HBD
24.8
PSA (Ų)
0.43
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 C8H14N2O
MW 154.21
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.57

Activity Summary

IC50 8 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 7.82 6.665 15.0 4
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 6.66 6.66 220.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 5.96 5.96 1100.0 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 IC50 5.66 5.66 2200.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 15.0 nM 7.82 In vitro affinity evaluated using [3H]- oxotremorine as radioligand in rat cereb... 9435896
Muscarinic acetylcholine receptor IC50 = 15.0 nM 7.82 Displacement of [3H]- oxotremorine-M (OXO-M) binding from muscarinic receptors o... -
Muscarinic acetylcholine receptor M2 IC50 = 220.0 nM 6.66 In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioliga... 9435896
Muscarinic acetylcholine receptor M4 IC50 = 1100.0 nM 5.96 In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioliga... 9435896
Muscarinic acetylcholine receptor M3 IC50 = 2200.0 nM 5.66 In vitro affinity is evaluated, using quinuclidynyl benzylate (QNB) as radioliga... 9435896
Muscarinic acetylcholine receptor IC50 = 3100.0 nM 5.51 In vitro affinity evaluated using [3H]- quinuclidinyl benzilate as radioligand i... 9435896
Muscarinic acetylcholine receptor IC50 = 3100.0 nM 5.51 Displacement of [3H]quinuclidinyl benzilate(QNB) binding from muscarinic recepto... -
Muscarinic acetylcholine receptor M1 IC50 = 10000.0 nM 5.0 In vitro affinity against human Muscarinic acetylcholine receptor M1 using quinu... 9435896

Literature References

PubMed DOI Target Context # Activities
9435896 10.1021/jm9702903 Rattus norvegicus 3
- 10.1016/S0960-894X(00)80532-6 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
- 10.1016/S0960-894X(00)80532-6 Rattus norvegicus 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
- 10.1016/S0960-894X(00)80532-6 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine