Compound Detail

CHEMBL26505

APROFENE

🧪 Phase II

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

Research home View demo workspace

🧪 Phase II

CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL26505
Name	APROFENE
Phase	Phase II
Structure Type	MOL
InChI Key	DIDYGLSKVUKRRP-UHFFFAOYSA-N

Known Names

Aprofene Aprofeno Aprophen

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

325.4

MW (Da)

3.88

ALogP

HBA

HBD

29.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Extended Properties

Molecular Formula	C21H27NO2
MW	325.45
Aromatic Rings	2
Heavy Atoms	24
NP-Likeness	-0.59

Activity Summary

Ki 15 meas. best 8.77

IC50 3 meas. best 7.96

Kd 2 meas. best 8.5

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Muscarinic acetylcholine receptor M2 CHEMBL309	Ki	8.77	8.77	1.7	1
Muscarinic acetylcholine receptor M1 CHEMBL216	Ki	8.68	8.0267	2.1	3
Muscarinic acetylcholine receptor M2 CHEMBL211	Kd	8.5	8.5	3.2	1
Cavia porcellus CHEMBL369	Kd	8.5	8.5	3.2	1
Unchecked CHEMBL612545	Ki	8.2	7.89	6.3	2
Muscarinic acetylcholine receptor M4 CHEMBL1821	Ki	8.13	7.165	7.4	2
Muscarinic acetylcholine receptor M3 CHEMBL245	Ki	8.11	6.61	7.7	2
Muscarinic acetylcholine receptor M2 CHEMBL211	Ki	8.03	7.5	9.3	2
Rattus norvegicus CHEMBL376	IC50	7.96	7.96	11.0	1
Muscarinic acetylcholine receptor CHEMBL2094109	Ki	7.64	7.465	23.0	2
Pancreatic alpha-amylase CHEMBL2699	IC50	7.34	7.34	46.0	1
Muscarinic acetylcholine receptor M1 CHEMBL2672	Ki	7.29	7.29	51.0	1
Butyrylcholinesterase CHEMBL5077	IC50	5.17	5.17	6700.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Muscarinic acetylcholine receptor M2	Ki	=	1.7	nM	8.77	Inhibition of carbachol-induced release of alpha-amylase from pancreatic acinar ...	2738887
Muscarinic acetylcholine receptor M1	Ki	=	2.1	nM	8.68	Antimuscarinic potency and subset specificity was characterised by inhibition of...	1560441
Muscarinic acetylcholine receptor M2	Kd	=	3.162	nM	8.5	Antimuscarinic activity on the acetylcholine-induced inhibition of contraction o...	2738887
Cavia porcellus	Kd	=	3.162	nM	8.5	Antimuscarinic activity was assayed for its ability to block the acetyl-choline ...	3494849
Unchecked	Ki	=	6.31	nM	8.2	Inhibition of [3H]NMS binding to muscarinic receptor in mouse N4TG1 neuroblastom...	19409797
Muscarinic acetylcholine receptor M4	Ki	=	7.4	nM	8.13	Antimuscarinic potency and subset specificity was characterised by its inhibitio...	1560441
Muscarinic acetylcholine receptor M3	Ki	=	7.7	nM	8.11	Antimuscarinic potency and subset specificity was characterised by inhibition of...	1560441
Muscarinic acetylcholine receptor M2	Ki	=	9.3	nM	8.03	Antimuscarinic potency and subset specificity was characterised by inhibition of...	1560441
Rattus norvegicus	IC50	=	11.0	nM	7.96	Inhibition of carbachol-induced release of alpha-amylase from pancreatic acini f...	3494849
Muscarinic acetylcholine receptor M1	Ki	=	15.1	nM	7.82	Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor expre...	23523385
Muscarinic acetylcholine receptor	Ki	=	23.0	nM	7.64	Inhibit the binding of [N-mnethyl-3H]-scopolamine [3H]-NMS) to Muscarinic acetyl...	3494849
Muscarinic acetylcholine receptor M1	Ki	=	26.5	nM	7.58	Displacement of [3H] N-methylscopolamine from human muscarinic M1 receptor after...	23523385
Unchecked	Ki	=	26.5	nM	7.58	Displacement of [3H] N-methylscopolamine from muscarinic M2 receptor in guinea p...	23523385
Pancreatic alpha-amylase	IC50	=	46.0	nM	7.34	Inhibition of the release of Alpha-amylase from rat pancreatic acinar cells.	1560441
Muscarinic acetylcholine receptor M1	Ki	=	51.0	nM	7.29	Inhibition of [3H]NMS binding to cerebral cortex membranes which contain predomi...	2738887
Muscarinic acetylcholine receptor	Ki	=	51.0	nM	7.29	Inhibition of [3H]NMS (N-[3H]methylscopolamine) binding to Muscarinic acetylchol...	11831902
Muscarinic acetylcholine receptor M2	Ki	=	107.0	nM	6.97	Displacement of [3H] N-methylscopolamine from human muscarinic M2 receptor expre...	23523385
Muscarinic acetylcholine receptor M4	Ki	=	628.0	nM	6.2	Displacement of [3H] N-methylscopolamine from human muscarinic M4 receptor expre...	23523385
Butyrylcholinesterase	IC50	=	6700.0	nM	5.17	50 percent inhibitory concentration of Butyrylcholinesterase (BChE)	11831902
Muscarinic acetylcholine receptor M3	Ki	=	7760.0	nM	5.11	Displacement of [3H] N-methylscopolamine from human muscarinic M3 receptor expre...	23523385

Literature References

PubMed	DOI	Target Context	# Activities
1560441	10.1021/jm00085a017	Unchecked	3
2738887	10.1021/jm00127a020	Muscarinic acetylcholine receptor M2	3
23523385	10.1016/j.bmc.2013.01.072	Muscarinic acetylcholine receptor M1 and M3	2
23523385	10.1016/j.bmc.2013.01.072	Unchecked	2
23523385	10.1016/j.bmc.2013.01.072	Muscarinic acetylcholine receptor M1	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
-	10.6019/CHEMBL4651402	SARS-CoV-2	2
3494849	10.1021/jm00388a010	Cavia porcellus	2
1560441	10.1021/jm00085a017	Muscarinic acetylcholine receptor M1 and M3	1
11831902	10.1021/jm010196t	Butyrylcholinesterase	1
3494849	10.1021/jm00388a010	Muscarinic acetylcholine receptor	1
3494849	10.1021/jm00388a010	Rattus norvegicus	1
2738887	10.1021/jm00127a020	Muscarinic acetylcholine receptor M1	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1
1560441	10.1021/jm00085a017	Muscarinic acetylcholine receptors; M2 & M3	1
1560441	10.1021/jm00085a017	Muscarinic acetylcholine receptors; M1 & M2	1
1560441	10.1021/jm00085a017	Muscarinic acetylcholine receptor M4	1
1560441	10.1021/jm00085a017	Muscarinic acetylcholine receptor M3	1
1560441	10.1021/jm00085a017	Muscarinic acetylcholine receptor M2	1
1560441	10.1021/jm00085a017	Muscarinic acetylcholine receptor M1	1

Data from ChEMBL 36 via Core Engine