Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL51405

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1CCC(=O)N1CC#CCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL51405
Phase Preclinical
Structure Type MOL
InChI Key BZCOASIWPFVBQZ-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
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 -0.86

Activity Summary

Ki 4 meas. best 8.82
Kd 2 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.82 7.7925 1.5 4
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 7.03 7.03 93.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 1.5 nM 8.82 Binding affinity to muscarinic acetylcholine receptor was determined in presence... 1875333
Muscarinic acetylcholine receptor Ki = 14.0 nM 7.85 Binding affinity to muscarinic acetylcholine receptor was determined in presence... 1875333
Muscarinic acetylcholine receptor Ki = 56.0 nM 7.25 Inhibition of [3H]N-methylscopolamine binding to muscarinic acetylcholine recept... 1732545
Muscarinic acetylcholine receptor Ki = 56.0 nM 7.25 In vitro inhibition of binding of (-)-[3H]-NMS to Muscarinic acetylcholine recep... 2299626
Muscarinic acetylcholine receptor Kd = 93.0 nM 7.03 Determination of dissociation constant from antimuscarinic activity on isolated ... 1732545
Muscarinic acetylcholine receptor Kd = 93.0 nM 7.03 Dissociation constant of the drug-Muscarinic acetylcholine receptor complex. 2299626

Literature References

PubMed DOI Target Context # Activities
1875333 10.1021/jm00112a002 Mus musculus 6
1875333 10.1021/jm00112a002 Muscarinic acetylcholine receptor 3
3346881 10.1021/jm00398a031 Mus musculus 2
1732545 10.1021/jm00080a013 Muscarinic acetylcholine receptor 2
2299626 10.1021/jm00164a018 Muscarinic acetylcholine receptor 2
2933518 10.1021/jm00150a004 Mus musculus 2
1732545 10.1021/jm00080a013 Mus musculus 1
2299626 10.1021/jm00164a018 Cavia porcellus 1
2933518 10.1021/jm00150a004 Muscarinic acetylcholine receptor 1
2933518 10.1021/jm00150a004 Unchecked 1

Data from ChEMBL 36 via Core Engine