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Compound Detail

CHEMBL41779

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CN(C)CC#CCN1CCCC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL41779
Phase Preclinical
Structure Type MOL
InChI Key VFCXPAQOWQSKLL-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

180.2
MW (Da)
0.17
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.57
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 C10H16N2O
MW 180.25
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.91

Activity Summary

Ki 9 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.96 7.27 1.1 2
Muscarinic acetylcholine receptor M2
CHEMBL309
 Ki 8.2 6.546 6.3 5
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 5.17 4.985 6800.0 2

Pharmacokinetic Data

Parameter Value Units Species
KA 22.9 uM l-1 Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 1.1 nM 8.96 Binding affinity to muscarinic acetylcholine receptor was determined in presence... 1875333
Muscarinic acetylcholine receptor M2 Ki = 6.3 nM 8.2 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 = 926.0 nM 6.03 Compound was evaluated for its binding affinity towards Muscarinic acetylcholine... 1578480
Muscarinic acetylcholine receptor M2 Ki = 1600.0 nM 5.8 Binding affinity at [3H]QNB and GppNHp radiolabeled muscarinic M2 receptor in ra... 8246221
Muscarinic acetylcholine receptor Ki = 2600.0 nM 5.58 Binding affinity to muscarinic acetylcholine receptor was determined in presence... 1875333
Muscarinic acetylcholine receptor M2 Ki = 2900.0 nM 5.54 Binding affinity at [3H]QNB radiolabeled muscarinic M2 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M1 Ki = 6800.0 nM 5.17 Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex. 8246221
Muscarinic acetylcholine receptor M1 Ki = 15900.0 nM 4.8 Compound was evaluated for its binding affinity towards Muscarinic acetylcholine... 1578480

Literature References

PubMed DOI Target Context # Activities
8246221 10.1021/jm00075a007 Muscarinic acetylcholine receptor M2 5
1875333 10.1021/jm00112a002 Muscarinic acetylcholine receptor 3
8246221 10.1021/jm00075a007 Muscarinic receptor M1 and M2 3
2933518 10.1021/jm00150a004 Cavia porcellus 2
1578480 10.1021/jm00087a008 Muscarinic acetylcholine receptor M1 2
1578480 10.1021/jm00087a008 Muscarinic acetylcholine receptor M2 2
2933518 10.1021/jm00150a004 Muscarinic acetylcholine receptor 1
8246221 10.1021/jm00075a007 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine