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Compound Detail

CHEMBL524097

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OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCCOc3ccccc3)(CC1)CC2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL524097
Phase Preclinical
Structure Type MOL
InChI Key MVYUVZORWYSLPK-UHFFFAOYSA-M
Parent Compound CHEMBL1187853
Active Moiety CHEMBL1187853
3
Targets
6
Activities
2
Assay Types
1
PK Parameters
5
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
5.39
ALogP
2
HBA
1
HBD
29.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34BrNO2
MW 508.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.07

Activity Summary

Kd 3 meas. best 8.9
Ki 3 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 9.89 9.89 0.1 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.19 9.19 0.6 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 9.03 9.03 0.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Kd 8.9 8.9 1.3 1
Muscarinic acetylcholine receptor M3
CHEMBL245
 Kd 8.9 8.9 1.3 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Kd 8.5 8.5 3.2 1

Pharmacokinetic Data

Parameter Value Units Species
CL 37.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M3 Ki = 0.13 nM 9.89 Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M3 recepto... 19317446
Muscarinic acetylcholine receptor M1 Ki = 0.64 nM 9.19 Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M1 recepto... 19317446
Muscarinic acetylcholine receptor M2 Ki = 0.94 nM 9.03 Displacement of [3H]N-methyl scopolamine from human cloned muscarinic M2 recepto... 19317446
Muscarinic acetylcholine receptor M3 Kd = 1.259 nM 8.9 Antagonist activity at human muscarinic M3 receptor assessed as inhibition of ca... 19317446
Muscarinic acetylcholine receptor M2 Kd = 1.259 nM 8.9 Antagonist activity at human cloned muscarinic M2 receptor expressed in CHO cell... 19317446
Muscarinic acetylcholine receptor M1 Kd = 3.162 nM 8.5 Antagonist activity at human cloned muscarinic M1 receptor expressed in CHO cell... 19317446

Literature References

PubMed DOI Target Context # Activities
19317446 10.1021/jm801601v Muscarinic acetylcholine receptor M3 5
19317446 10.1021/jm801601v Muscarinic acetylcholine receptor M1 2
19317446 10.1021/jm801601v Muscarinic acetylcholine receptor M2 2
19317446 10.1021/jm801601v Mus musculus 2
19317446 10.1021/jm801601v Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine