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Compound Detail

CHEMBL273308

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CCN1C(=O)CC2(CCN(C)CC2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL273308
Phase Preclinical
Structure Type MOL
InChI Key UIHKDOBBVHGTAQ-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

210.3
MW (Da)
0.48
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H18N2O2
MW 210.28
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.80

Activity Summary

Ki 4 meas. best 7.85
EC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 7.85 6.8033 14.0 3
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 6.4 6.4 400.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Ki 6.4 6.4 400.0 1
Muscarinic acetylcholine receptors; M2 & M3
CHEMBL2095187
 EC50 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 14.0 nM 7.85 In vitro binding affinity for muscarinic receptor by displacing [3H]oxotremorine... 7990109
Muscarinic acetylcholine receptor M2 EC50 = 400.0 nM 6.4 M2 agonist activity estimated by depression of isolated guinea pig left atrium 7990109
Muscarinic acetylcholine receptor M1 Ki = 400.0 nM 6.4 In vitro binding affinity for muscarinic M1 receptor by displacing [3H]pirenzepi... 7990109
Muscarinic acetylcholine receptor Ki = 400.0 nM 6.4 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109
Muscarinic acetylcholine receptors; M2 & M3 EC50 = 430.0 nM 6.37 M2/M3 agonist activity estimated by contraction of isolated guinea pig ileum 7990109
Muscarinic acetylcholine receptor Ki = 690.0 nM 6.16 In vitro binding affinity for muscarinic receptor by displacing [3H]quinuclidiny... 7990109

Literature References

PubMed DOI Target Context # Activities
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor M2 4
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor 3
2213823 10.1021/jm00172a003 Muscarinic acetylcholine receptor 3
2319559 10.1021/jm00166a008 Muscarinic acetylcholine receptor 3
9435896 10.1021/jm9702903 Mus musculus 3
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptor M1 2
7990109 10.1021/jm00050a006 Rattus norvegicus 2
3339620 10.1021/jm00397a039 Muscarinic acetylcholine receptor 2
7990109 10.1021/jm00050a006 Muscarinic acetylcholine receptors; M2 & M3 1
3339620 10.1021/jm00397a039 Unchecked 1
9435896 10.1021/jm9702903 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine