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Compound Detail

CHEMBL272468

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CN1CCC=C(c2nsnc2OCCCCn2ccnc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL272468
Phase Preclinical
Structure Type MOL
InChI Key WSAIXODWUJAFGY-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
2.31
ALogP
7
HBA
0
HBD
56.1
PSA (Ų)
0.73
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 C15H21N5OS
MW 319.43
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.21

Activity Summary

IC50 5 meas. best 6.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 6.06 5.262 871.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 IC50 = 870.96 nM 6.06 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 870.96 nM 6.06 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 2290.87 nM 5.64 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 52480.75 nM 4.28 Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells... 17977730
Muscarinic acetylcholine receptor M1 IC50 = 53703.18 nM 4.27 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