Compound Detail

CHEMBL45454

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C[N+](C)(C)C[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL45454
Phase	Preclinical
Structure Type	MOL
InChI Key	LAWODBWCXWPBOU-VOMIJIAVSA-M
Parent Compound	CHEMBL1178839
Active Moiety	CHEMBL1178839

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

320.5

MW (Da)

4.26

ALogP

HBA

HBD

9.2

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H30INOS
MW	447.43
Aromatic Rings	1
Heavy Atoms	22
NP-Likeness	0.44

Activity Summary

Kd 12 meas. best 8.79

Ki 5 meas. best 8.96

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	8.96	8.96	1.1	1
Cavia porcellus CHEMBL369	Kd	8.79	8.2267	1.6	9
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	8.75	8.75	1.8	1
Rattus norvegicus CHEMBL376	Kd	8.58	8.0833	2.6	3
Muscarinic acetylcholine receptor M5 CHEMBL2035	Ki	8.55	8.55	2.8	1
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	8.21	8.21	6.2	1
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	8.12	8.12	7.6	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M1	Ki	=	1.096	nM	8.96	Binding affinity to human cloned muscarinic receptor M1 expressed in CHO cells	17305327
Cavia porcellus	Kd	=	1.622	nM	8.79	Tested for antimuscarinic potency on guinea pig ileum	3411599
Muscarinic acetylcholine receptor M3	Ki	=	1.778	nM	8.75	Binding affinity to human cloned muscarinic receptor M3 expressed in CHO cells	17305327
Rattus norvegicus	Kd	=	2.63	nM	8.58	Tested for antimuscarinic potency on rat bladder	3411599
Muscarinic acetylcholine receptor M5	Ki	=	2.818	nM	8.55	Binding affinity to human cloned muscarinic receptor M5 expressed in CHO cells	17305327
Cavia porcellus	Kd	=	3.388	nM	8.47	Tested for antimuscarinic potency on guinea pig heart force	3411599
Cavia porcellus	Kd	=	4.169	nM	8.38	Tested for antimuscarinic potency on guinea pig ileum	3411599
Cavia porcellus	Kd	=	4.467	nM	8.35	Tested for antimuscarinic potency on guinea pig heart rate	3411599
Rattus norvegicus	Kd	=	6.026	nM	8.22	Tested for antimuscarinic potency on rat bladder	3411599
Muscarinic acetylcholine receptor M4	Ki	=	6.166	nM	8.21	Binding affinity to human cloned muscarinic receptor M4 expressed in CHO cells	17305327
Cavia porcellus	Kd	=	6.918	nM	8.16	Tested for antimuscarinic potency on guinea pig heart force	3411599
Cavia porcellus	Kd	=	7.413	nM	8.13	Tested for antimuscarinic potency on guinea pig heart force	3411599
Muscarinic acetylcholine receptor M2	Ki	=	7.586	nM	8.12	Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells	17305327
Cavia porcellus	Kd	=	10.23	nM	7.99	Tested for antimuscarinic potency on guinea pig heart rate	3411599
Cavia porcellus	Kd	=	12.3	nM	7.91	Tested for antimuscarinic potency on guinea pig heart rate	3411599
Cavia porcellus	Kd	=	13.8	nM	7.86	Tested for antimuscarinic potency on guinea pig ileum	3411599
Rattus norvegicus	Kd	=	35.48	nM	7.45	Tested for antimuscarinic potency on rat bladder	3411599

Literature References

PubMed	DOI	Target Context	# Activities
3411599	10.1021/jm00117a007	Cavia porcellus	9
3411599	10.1021/jm00117a007	Rattus norvegicus	3
17305327	10.1021/jm061374r	Muscarinic acetylcholine receptor M1	2
17305327	10.1021/jm061374r	Muscarinic acetylcholine receptor M2	2
17305327	10.1021/jm061374r	Muscarinic acetylcholine receptor M3	2
17305327	10.1021/jm061374r	Muscarinic acetylcholine receptor M4	2
17305327	10.1021/jm061374r	Muscarinic acetylcholine receptor M5	1

Data from ChEMBL 36 via Core Engine