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Compound Detail

CHEMBL331556

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C[C@@H]1CC(=O)N(CC#CCN2CCCC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL331556
Phase Preclinical
Structure Type MOL
InChI Key VMGDLEOEFRXHLI-GFCCVEGCSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
0.95
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.65
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 C13H20N2O
MW 220.32
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.57

Activity Summary

Ki 5 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.89 5.89 1300.0 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 5.6 5.0975 2500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Ki = 1300.0 nM 5.89 Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M2 Ki = 2500.0 nM 5.6 Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M2 Ki = 4700.0 nM 5.33 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M2 Ki = 13000.0 nM 4.89 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart. 8246221
Muscarinic acetylcholine receptor M2 Ki = 27000.0 nM 4.57 Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in ra... 8246221

Literature References

PubMed DOI Target Context # Activities
8246221 10.1021/jm00075a007 Muscarinic acetylcholine receptor M2 5
8246221 10.1021/jm00075a007 Unchecked 2
8246221 10.1021/jm00075a007 Muscarinic acetylcholine receptor M1 1
8246221 10.1021/jm00075a007 Muscarinic receptor M1 and M2 1

Data from ChEMBL 36 via Core Engine