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Compound Detail

CHEMBL1187846

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CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1187846
Phase Preclinical
Structure Type MOL
InChI Key STECJAGHUSJQJN-ODICJLLRSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
0.92
ALogP
5
HBA
1
HBD
62.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H21NO4
MW 303.36
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 1.36

Activity Summary

IC50 4 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 IC50 9.24 8.755 0.6 2
Muscarinic acetylcholine receptor M1
CHEMBL216
 IC50 8.82 8.74 1.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 IC50 = 0.5754 nM 9.24 Antagonist activity at human SP/Myc epitope-tagged muscarinic M4 receptor expres... 29589445
Muscarinic acetylcholine receptor M1 IC50 = 1.514 nM 8.82 Antagonist activity at human SP/Myc epitope-tagged muscarinic M1 receptor expres... 29589445
Muscarinic acetylcholine receptor M1 IC50 = 2.188 nM 8.66 Antagonist activity at human SP/Myc epitope-tagged muscarinic M1 receptor expres... 29589445
Muscarinic acetylcholine receptor M4 IC50 = 5.37 nM 8.27 Antagonist activity at human SP/Myc epitope-tagged muscarinic M4 receptor expres... 29589445

Literature References

PubMed DOI Target Context # Activities
29589445 10.1021/acs.jmedchem.8b00265 Muscarinic acetylcholine receptor M4 4
29589445 10.1021/acs.jmedchem.8b00265 Muscarinic acetylcholine receptor M1 4
27484514 10.1016/j.ejmech.2016.07.052 Mus musculus 3
14695827 10.1021/jm030351z Monoclonal antibody (mAb) 2E2 1

Data from ChEMBL 36 via Core Engine