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Compound Detail

CHEMBL303922

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CCCOc1nsnc1C1=CCCN(C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303922
Phase Preclinical
Structure Type MOL
InChI Key VGRPVZDIAOGCMM-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

239.3
MW (Da)
2.05
ALogP
5
HBA
0
HBD
38.2
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17N3OS
MW 239.34
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness -0.82

Activity Summary

IC50 6 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.8 8.8 1.6 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 8.8 8.25 1.6 4
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 7.28 7.28 52.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 1.6 nM 8.8 Binding affinity against muscarinic receptor in rat brain membranes using oxotre... 9873644
Muscarinic acetylcholine receptor M1 IC50 = 1.6 nM 8.8 In vitro binding affinity against rat hippocampus Muscarinic acetylcholine recep... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 2.0 nM 8.7 In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the di... -
Muscarinic acetylcholine receptor M1 IC50 = 18.0 nM 7.75 In vitro binding affinity towards Muscarinic acetylcholine receptor M1 by the di... -
Muscarinic acetylcholine receptor M1 IC50 = 18.0 nM 7.75 In vitro binding affinity against rat hippocampus Muscarinic acetylcholine recep... 1433209
Muscarinic acetylcholine receptor M1 IC50 = 52.48 nM 7.28 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730

Literature References

PubMed DOI Target Context # Activities
- 10.1016/S0960-894X(00)80072-4 Muscarinic acetylcholine receptor M1 3
1433209 10.1021/jm00100a005 Muscarinic acetylcholine receptor M1 2
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
1433209 10.1021/jm00100a005 Oryctolagus cuniculus 1

Data from ChEMBL 36 via Core Engine