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Compound Detail

CHEMBL340435

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CCCSc1nsnc1OC1CN2CCCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340435
Phase Preclinical
Structure Type MOL
InChI Key XZSKFNOPUAZERB-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
2.51
ALogP
6
HBA
0
HBD
38.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H19N3OS2
MW 285.44
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.51

Activity Summary

IC50 4 meas. best 9.42
EC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 9.42 8.2275 0.4 4
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 0.38 nM 9.42 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 0.55 nM 9.26 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine ... 9464368
Muscarinic acetylcholine receptor M1 EC50 = 1.0 nM 9.0 Effective concentration required for stimulation of phosphoinositol (PI) hydroly... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 33.0 nM 7.48 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine ... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 179.0 nM 6.75 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine... 9464368

Literature References

PubMed DOI Target Context # Activities
9464368 10.1021/jm970125n Muscarinic acetylcholine receptor M1 8
9464368 10.1021/jm970125n Mus musculus 2

Data from ChEMBL 36 via Core Engine