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Compound Detail

CHEMBL327754

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CCCCCOc1nsnc1C1=CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL327754
Phase Preclinical
Structure Type MOL
InChI Key JJWIFEIHNQNTLK-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

267.4
MW (Da)
2.83
ALogP
5
HBA
0
HBD
38.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H21N3OS
MW 267.40
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.57

Activity Summary

IC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.7 8.7 2.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 8.7 8.55 2.0 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 7.48 6.275 33.1 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 2.0 nM 8.7 Binding affinity against muscarinic receptor in rat brain membranes using oxotre... 9873644
Muscarinic acetylcholine receptor M1 IC50 = 2.0 nM 8.7 Displacement of [3H]oxotremorine-M (Oxo-M) from rat hippocampus muscarinic acety... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 4.0 nM 8.4 Displacement of [3H]pirenzepine (Pz) from rat hippocampus muscarinic acetylcholi... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 33.11 nM 7.48 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 8511.38 nM 5.07 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730

Literature References

PubMed DOI Target Context # Activities
1433209 10.1021/jm00100a005 Muscarinic acetylcholine receptor M1 4
17977730 10.1016/j.bmc.2007.10.058 Muscarinic acetylcholine receptor M1 2
9873644 10.1016/s0960-894x(98)00509-5 Muscarinic acetylcholine receptor 1
9873644 10.1016/s0960-894x(98)00509-5 Muscarinic acetylcholine receptor M1 1

Data from ChEMBL 36 via Core Engine