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Compound Detail

CHEMBL21823

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CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL21823
Phase Preclinical
Structure Type MOL
InChI Key HOZOZZFCZRXYEK-UHFFFAOYSA-M
Parent Compound CHEMBL1178342
Active Moiety CHEMBL1178342
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
2.23
ALogP
4
HBA
1
HBD
59.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H30BrNO4
MW 440.38
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.00

Activity Summary

Kd 3 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M2
CHEMBL309
 Kd 6.66 6.66 220.0 1
Muscarinic acetylcholine receptor M3
CHEMBL320
 Kd 6.66 6.66 220.0 1
Muscarinic acetylcholine receptor M1
CHEMBL276
 Kd 6.52 6.52 300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M2 Kd = 220.0 nM 6.66 In vitro receptor binding against Muscarinic acetylcholine receptor M2 in rat he... 2374141
Muscarinic acetylcholine receptor M3 Kd = 220.0 nM 6.66 In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat su... 2374141
Muscarinic acetylcholine receptor M1 Kd = 300.0 nM 6.52 In vitro receptor binding against Muscarinic acetylcholine receptor M1 in rat ce... 2374141

Literature References

PubMed DOI Target Context # Activities
2374141 10.1021/jm00170a010 Rattus norvegicus 3
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

Data from ChEMBL 36 via Core Engine