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Compound Detail

CHEMBL486758

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O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486758
Phase Preclinical
Structure Type MOL
InChI Key SZMMDBAEOIFVNU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
2.96
ALogP
5
HBA
1
HBD
78.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27FN4O3S
MW 458.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.60

Activity Summary

EC50 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 EC50 = 2600.0 nM 5.58 Agonist activity at muscarinic M1 receptor 18829311

Literature References

PubMed DOI Target Context # Activities
18829311 10.1016/j.bmcl.2008.09.032 Muscarinic acetylcholine receptor M1 2
18829311 10.1016/j.bmcl.2008.09.032 Muscarinic acetylcholine receptor M2 1
18829311 10.1016/j.bmcl.2008.09.032 Muscarinic acetylcholine receptor M3 1
18829311 10.1016/j.bmcl.2008.09.032 Muscarinic acetylcholine receptor M4 1
18829311 10.1016/j.bmcl.2008.09.032 Muscarinic acetylcholine receptor M5 1
18829311 10.1016/j.bmcl.2008.09.032 D(2) dopamine receptor 1

Data from ChEMBL 36 via Core Engine