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Compound Detail

CHEMBL2146143

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

Basic Information

ChEMBL ID CHEMBL2146143
Name ATROPINE METHYLBROMIDE
Phase Preclinical
Structure Type MOL
InChI Key XMLNCADGRIEXPK-KUMOIWDRSA-M
Parent Compound CHEMBL1187724
Active Moiety CHEMBL1187724

Known Names

Atropine methobromide Atropine methyl bromide Atropine methylbromide Methylatropine bromide NSC-61810 Tropin
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
6
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
Chirality Racemic
USAN Stem -trop-

Extended Properties

Molecular Formula C18H26BrNO3
MW 384.31
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.87

Activity Summary

Kd 3 meas. best 8.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M1
CHEMBL276
 Kd 8.6 8.6 2.5 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Kd 8.59 8.59 2.6 1
Muscarinic acetylcholine receptor M2
CHEMBL309
 Kd 8.57 8.57 2.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M1 Kd = 2.5 nM 8.6 In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat ce... 2374141
Muscarinic acetylcholine receptor M3 Kd = 2.6 nM 8.59 In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat su... 2374141
Muscarinic acetylcholine receptor M2 Kd = 2.7 nM 8.57 In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat he... 2374141

Literature References

PubMed DOI Target Context # Activities
2374141 10.1021/jm00170a010 Cavia porcellus 2
2374141 10.1021/jm00170a010 Muscarinic acetylcholine receptor M1 1
2374141 10.1021/jm00170a010 Muscarinic acetylcholine receptor M2 1
2374141 10.1021/jm00170a010 Muscarinic acetylcholine receptor M3 1
17417631 10.1038/nchembio873 Unchecked 1

Data from ChEMBL 36 via Core Engine