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Compound Detail

CHEMBL48269

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CC1CCC(=O)N1CC#CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48269
Phase Preclinical
Structure Type MOL
InChI Key YYUALTZHLJSXFR-UHFFFAOYSA-N
3
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

194.3
MW (Da)
0.56
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.60
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 C11H18N2O
MW 194.28
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness -0.78

Activity Summary

EC50 3 meas. best 9.04
Kd 3 meas. best 5.37
Ki 3 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 9.04 7.6333 0.9 3
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 8.15 6.6567 7.1 3
Muscarinic acetylcholine receptor
CHEMBL2094109
 Kd 5.37 5.37 4300.0 1
Cavia porcellus
CHEMBL369
 Kd 5.37 5.15 4300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 0.91 nM 9.04 Concentration that elicits 50% of its own maximum contractile response in guinea... 3346881
Muscarinic acetylcholine receptor Ki = 7.1 nM 8.15 Binding affinity to muscarinic acetylcholine receptor was determined in presence... 1875333
Cavia porcellus EC50 = 15.0 nM 7.82 Concentration that elicits 50% of its own maximum contractile response in guinea... 3346881
Muscarinic acetylcholine receptor Ki = 690.0 nM 6.16 Binding affinity to muscarinic acetylcholine receptor was determined in presence... 1875333
Cavia porcellus EC50 = 910.0 nM 6.04 In vitro muscarinic activity against guinea pig ileum was determined 2299626
Muscarinic acetylcholine receptor Ki = 2200.0 nM 5.66 In vitro inhibition of binding of (-)-[3H]-NMS to Muscarinic acetylcholine recep... 2299626
Cavia porcellus Kd = 4300.0 nM 5.37 Equilibrium dissociation constant receptor complex, measured in guinea pig ileum 3346881
Muscarinic acetylcholine receptor Kd = 4300.0 nM 5.37 Dissociation constant of the drug-Muscarinic acetylcholine receptor complex. 2299626
Cavia porcellus Kd = 11800.0 nM 4.93 Equilibrium dissociation constant receptor complex, measured in guinea pig urina... 3346881

Literature References

PubMed DOI Target Context # Activities
3346881 10.1021/jm00398a031 Cavia porcellus 8
1875333 10.1021/jm00112a002 Mus musculus 6
3346881 10.1021/jm00398a031 Mus musculus 5
1875333 10.1021/jm00112a002 Muscarinic acetylcholine receptor 3
2299626 10.1021/jm00164a018 Cavia porcellus 2
2299626 10.1021/jm00164a018 Muscarinic acetylcholine receptor 2
2933518 10.1021/jm00150a004 Muscarinic acetylcholine receptor 2
2933518 10.1021/jm00150a004 Mus musculus 1

Data from ChEMBL 36 via Core Engine