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

CHEMBL216983

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(c2nsnc2OCCOCCOCCOCCO)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL216983
Phase Preclinical
Structure Type MOL
InChI Key ZSNOBCQCTZOWGP-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
0.68
ALogP
9
HBA
1
HBD
86.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27N3O5S
MW 373.48
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

Ki 5 meas. best 6.5
IC50 2 meas. best 8.1
EC50 1 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 8.1 8.1 7.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 6.5 6.5 316.2 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 6.5 6.5 316.2 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 6.1 6.1 794.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.1 6.1 794.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 6.0 6.0 1000.0 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 5.4 5.4 3981.1 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 4.6 4.6 25118.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 IC50 = 7.943 nM 8.1 Activity at human M2 receptor assessed as inhibition of forskolin-stimulated cAM... 17149881
Muscarinic acetylcholine receptor M2 Ki = 316.23 nM 6.5 Inhibition of [3H](R)-QNB binding to human M2 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M3 Ki = 316.23 nM 6.5 Inhibition of [3H](R)-QNB binding to human M3 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M1 EC50 = 794.33 nM 6.1 Agonist activity at human M1 receptor expressed in A9 L cells assessed as stimul... 17149881
Muscarinic acetylcholine receptor M4 Ki = 794.33 nM 6.1 Inhibition of [3H](R)-QNB binding to human M4 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M1 Ki = 1000.0 nM 6.0 Inhibition of [3H](R)-QNB binding to human M1 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M5 Ki = 3981.07 nM 5.4 Inhibition of [3H](R)-QNB binding to human M5 receptor expressed in A9 L cells 17149881
Muscarinic acetylcholine receptor M4 IC50 = 25118.86 nM 4.6 Activity at human M4 receptor assessed as inhibition of forskolin-stimulated cAM... 17149881

Literature References

PubMed DOI Target Context # Activities
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M1 3
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M2 3
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M3 3
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M4 3
17149881 10.1021/jm0606995 Muscarinic acetylcholine receptor M5 3

Data from ChEMBL 36 via Core Engine