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Compound Detail

CHEMBL125732

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CCCCCSc1nsnc1OC1CN2CCC1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125732
Phase Preclinical
Structure Type MOL
InChI Key SNXKDZFMTKWNNU-UHFFFAOYSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

313.5
MW (Da)
3.29
ALogP
6
HBA
0
HBD
38.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H23N3OS2
MW 313.49
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -0.58

Activity Summary

IC50 6 meas. best 8.85
EC50 2 meas. best 6.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 8.85 8.4083 1.4 6
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.87 6.615 135.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 1.4 nM 8.85 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 2.7 nM 8.57 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine ... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 3.7 nM 8.43 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine ... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 4.4 nM 8.36 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 6.4 nM 8.19 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 9.0 nM 8.05 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine ... 9464368
Muscarinic acetylcholine receptor M1 EC50 = 135.8 nM 6.87 Effective concentration required for stimulation of phosphoinositol (PI) hydroly... 9464368
Muscarinic acetylcholine receptor M1 EC50 = 433.3 nM 6.36 Effective concentration required for stimulation of phosphoinositol (PI) hydroly... 9464368

Literature References

PubMed DOI Target Context # Activities
9464368 10.1021/jm970125n Muscarinic acetylcholine receptor M1 12
9464368 10.1021/jm970125n Mus musculus 3

Data from ChEMBL 36 via Core Engine