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Compound Detail

CHEMBL108439

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CC(C)(C)OC(=O)N1CCC[C@H]1C#CCN1CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108439
Phase Preclinical
Structure Type MOL
InChI Key LVDNNKJGKTWTDP-CQSZACIVSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
2.49
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.69
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 C16H26N2O2
MW 278.40
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness -0.78

Activity Summary

Ki 5 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 7.16 6.518 70.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor Ki = 70.0 nM 7.16 Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed... 2258905
Muscarinic acetylcholine receptor Ki = 130.0 nM 6.89 Binding activity to muscarinic acetylcholine receptor in rat heart, assayed usin... 2258905
Muscarinic acetylcholine receptor Ki = 330.0 nM 6.48 Binding activity to the muscarinic acetylcholine receptor in rat cortex, assayed... 2258905
Muscarinic acetylcholine receptor Ki = 900.0 nM 6.05 Binding activity to muscarinic acetylcholine receptor in rat heart, assayed usin... 2258905
Muscarinic acetylcholine receptor Ki = 980.0 nM 6.01 Binding activity against Muscarinic acetylcholine receptor in rat cortex, using ... 2258905

Literature References

PubMed DOI Target Context # Activities
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor 5
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor M1 2
2258905 10.1021/jm00174a015 Muscarinic receptor M1 and M2 1
2258905 10.1021/jm00174a015 Muscarinic acetylcholine receptor M2 1

Data from ChEMBL 36 via Core Engine