Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL126846

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCSc1nsnc1OC1CN2CCC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL126846
Phase Preclinical
Structure Type MOL
InChI Key LEVQETFXKSZNCR-UHFFFAOYSA-N
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

271.4
MW (Da)
2.12
ALogP
6
HBA
0
HBD
38.2
PSA (Ų)
0.77
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 C11H17N3OS2
MW 271.41
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.59

Activity Summary

IC50 4 meas. best 9.12
EC50 2 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 IC50 9.12 8.23 0.8 4
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 8.72 7.755 1.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 0.76 nM 9.12 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine... 9464368
Muscarinic acetylcholine receptor M1 EC50 = 1.9 nM 8.72 Effective concentration required for stimulation of phosphoinositol (PI) hydroly... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 4.4 nM 8.36 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine ... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 5.5 nM 8.26 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine... 9464368
Muscarinic acetylcholine receptor M1 IC50 = 66.7 nM 7.18 Binding affinity for muscarinic acetylcholine receptor M1 using [3H]pirenzepine ... 9464368
Muscarinic acetylcholine receptor M1 EC50 = 161.7 nM 6.79 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 8
9464368 10.1021/jm970125n Mus musculus 2

Data from ChEMBL 36 via Core Engine