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Compound Detail

CHEMBL408822

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CN1CCC=C(c2nsnc2OCCCCn2cccc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408822
Phase Preclinical
Structure Type MOL
InChI Key XVMMXCXQMIWYSE-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
2.92
ALogP
6
HBA
0
HBD
43.2
PSA (Ų)
0.74
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 C16H22N4OS
MW 318.45
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.96

Activity Summary

IC50 6 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 6.66 5.5783 218.8 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 218.78 nM 6.66 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 275.42 nM 6.56 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 407.38 nM 6.39 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 12022.64 nM 4.92 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 28840.32 nM 4.54 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 39810.72 nM 4.4 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730

Literature References

PubMed DOI Target Context # Activities
17977730 10.1016/j.bmc.2007.10.058 Muscarinic acetylcholine receptor M1 6

Data from ChEMBL 36 via Core Engine