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

CHEMBL291351

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
CN1CCC=C(c2nsnc2OCC#Cc2ccccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291351
Phase Preclinical
Structure Type MOL
InChI Key PXKGUWFDUOGBTO-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

311.4
MW (Da)
2.69
ALogP
5
HBA
0
HBD
38.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17N3OS
MW 311.41
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.72

Activity Summary

EC50 4 meas. best 6.96
IC50 4 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor
CHEMBL1907609
 IC50 8.07 8.07 8.5 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 IC50 7.85 7.85 14.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 7.43 6.55 37.1 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.96 6.96 110.0 2
Muscarinic acetylcholine receptor M2
CHEMBL211
 EC50 6.62 6.62 240.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor IC50 = 8.5 nM 8.07 Binding affinity against muscarinic receptor in rat brain membranes using oxotre... 9873644
Muscarinic acetylcholine receptor M2 IC50 = 14.0 nM 7.85 Inhibition of [3H]- Oxo-M binding at Muscarinic acetylcholine receptor M2 in rat... 10354408
Muscarinic acetylcholine receptor M1 IC50 = 37.15 nM 7.43 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 EC50 = 110.0 nM 6.96 Stimulation of phosphoinositide hydrolysis in A9L cells expressing human m1 rece... 9873644
Muscarinic acetylcholine receptor M1 EC50 = 110.9 nM 6.96 Stimulation of phosphoinositol hydrolysis in the mouse fibroblast cell line A9L-... 10354408
Muscarinic acetylcholine receptor M2 EC50 = 240.0 nM 6.62 Stimulation of cAMP in CHO cells expressing human m2 receptor 9873644
Muscarinic acetylcholine receptor M2 EC50 = 241.0 nM 6.62 Compound was tested for its potency at M-2 receptor by inhibiting forskolin indu... 10354408
Muscarinic acetylcholine receptor M1 IC50 = 2137.96 nM 5.67 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730

Literature References

PubMed DOI Target Context # Activities
9873644 10.1016/s0960-894x(98)00509-5 Muscarinic acetylcholine receptor M1 3
10354408 10.1021/jm9910019 Muscarinic acetylcholine receptor M2 3
9873644 10.1016/s0960-894x(98)00509-5 Muscarinic acetylcholine receptor M2 2
10354408 10.1021/jm9910019 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 Unchecked 1
10354408 10.1021/jm9910019 Unchecked 1

Data from ChEMBL 36 via Core Engine