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Compound Detail

CHEMBL109815

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CC1CCN(CC#CCN2CCCC2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL109815
Phase Preclinical
Structure Type MOL
InChI Key RBHAGHKWJLVUQN-UHFFFAOYSA-N
6
Targets
10
Activities
3
Assay Types
0
PK Parameters
6
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 -0.56

Activity Summary

Ki 6 meas. best 7.82
EC50 2 meas. best 6.3
Kd 2 meas. best 4.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 7.82 6.7575 15.0 4
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.54 6.54 290.0 1
Cavia porcellus
CHEMBL369
 EC50 6.3 6.3 500.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 EC50 6.3 6.3 500.0 1
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 5.92 5.92 1200.0 1
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 4.94 4.94 11500.0 1
Muscarinic acetylcholine receptor M3
CHEMBL5498
 Kd 4.94 4.94 11500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 15.0 nM 7.82 Binding affinity at [3H]CD radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M2 Ki = 80.0 nM 7.1 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat heart. 8246221
Muscarinic acetylcholine receptor M1 Ki = 290.0 nM 6.54 Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M3 EC50 = 500.0 nM 6.3 Muscarinic acetylcholine receptor M3 agonistic/antagonistic activity in guinea p... 1507212
Cavia porcellus EC50 = 500.0 nM 6.3 In vitro muscarinic activity against guinea pig ileum was determined 2299626
Muscarinic acetylcholine receptor M2 Ki = 710.0 nM 6.15 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M2 Ki = 1100.0 nM 5.96 Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in ra... 8246221
Muscarinic acetylcholine receptor Ki = 1200.0 nM 5.92 In vitro inhibition of binding of (-)-[3H]-NMS to Muscarinic acetylcholine recep... 2299626
Muscarinic acetylcholine receptor M3 Kd = 11500.0 nM 4.94 Dissociation constant for complex with muscarinic acetylcholine receptor M3 of g... 1507212
Muscarinic acetylcholine receptor Kd = 11500.0 nM 4.94 Dissociation constant of the drug-Muscarinic acetylcholine receptor complex. 2299626

Literature References

PubMed DOI Target Context # Activities
8246221 10.1021/jm00075a007 Muscarinic acetylcholine receptor M2 5
1507212 10.1021/jm00095a025 Muscarinic acetylcholine receptor M3 4
8246221 10.1021/jm00075a007 Muscarinic receptor M1 and M2 3
2299626 10.1021/jm00164a018 Cavia porcellus 2
2299626 10.1021/jm00164a018 Muscarinic acetylcholine receptor 2
8246221 10.1021/jm00075a007 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine