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Compound Detail

CHEMBL118240

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O=C1CCCN1CC#CCN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL118240
Phase Preclinical
Structure Type MOL
InChI Key BPXJOVJSPDSBSN-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

220.3
MW (Da)
1.10
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 -0.88

Activity Summary

Ki 5 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.25 6.9475 56.0 4
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 56.0 nM 7.25 Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M2 Ki = 70.0 nM 7.16 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart. 8246221
Muscarinic acetylcholine receptor M2 Ki = 120.0 nM 6.92 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M1 Ki = 130.0 nM 6.89 Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M2 Ki = 350.0 nM 6.46 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