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Compound Detail

CHEMBL1197177

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C[N+]1(C)[C@@H]2CC[C@@H]1CC(OC(=O)C(CO)c1ccccc1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1197177
Phase Preclinical
Structure Type MOL
InChI Key PIPAJLPNWZMYQA-BLBXNVQISA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
2.08
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.68
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 C18H26NO3+
MW 304.41
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.87

Activity Summary

Ki 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.74 8.35 1.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Ki = 1.82 nM 8.74 Displacement of [3H]-NMS from wild-type human muscarinic M2 receptor expressed i... 25051097
Muscarinic acetylcholine receptor M2 Ki = 10.96 nM 7.96 Displacement of [3H]-NMS from human muscarinic M2 Y104A mutant expressed in Flp-... 25051097

Literature References

PubMed DOI Target Context # Activities
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M2 5
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
25051097 10.1021/jm500790x Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine