Compound Detail

CHEMBL282567

PROADIFEN

🧪 Phase II

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🧪 Phase II

CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL282567
Name	PROADIFEN
Phase	Phase II
Structure Type	MOL
InChI Key	SNTQPLDRUZOSDP-UHFFFAOYSA-N

Known Names

Proadifen Proadifene Proadifeno

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

353.5

MW (Da)

4.66

ALogP

HBA

HBD

29.5

PSA (Å²)

0.58

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Chirality	Achiral

Flags

Natural Product

USAN Year

1964

Extended Properties

Molecular Formula	C23H31NO2
MW	353.51
Aromatic Rings	2
Heavy Atoms	26
NP-Likeness	-0.31

Activity Summary

IC50 4 meas. best 6.86

Ki 3 meas. best 7.77

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.77	7.77	17.0	1
Unchecked CHEMBL612545	IC50	6.86	6.86	137.0	1
Aldehyde oxidase 1 CHEMBL1641355	Ki	6.52	6.52	300.0	1
Aldehyde oxidase 1 CHEMBL1641355	IC50	5.96	5.96	1100.0	1
Sigma 2 receptor CHEMBL613288	Ki	5.96	5.96	1100.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	IC50	5.8	5.8	1584.9	1
Sodium channel alpha subunits; brain (Types I, II, III) CHEMBL2096682	IC50	5.38	5.38	4200.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sigma non-opioid intracellular receptor 1	Ki	=	17.0	nM	7.77	Binding affinity for Sigma receptor type 1,using [3H](+)-pentazocine as radiolig...	15081012
Unchecked	IC50	=	137.0	nM	6.86	Displacement of [131I]IMTO from CYP450c 11 in Wistar rat adrenal membrane	18348518
Aldehyde oxidase 1	Ki	=	300.0	nM	6.52	Inhibition of rat aldehyde oxidase	20853847
Aldehyde oxidase 1	IC50	=	1100.0	nM	5.96	Inhibition of rat aldehyde oxidase	20853847
Sigma 2 receptor	Ki	=	1100.0	nM	5.96	Binding affinity of compound was measured towards Sigma receptor type 2 by using...	15081012
Sigma non-opioid intracellular receptor 1	IC50	=	1584.89	nM	5.8	The compound was tested for affinity towards sigma-3 receptor	7990111
Sodium channel alpha subunits; brain (Types I, II, III)	IC50	=	4200.0	nM	5.38	Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on vol...	2579237

Literature References

PubMed	DOI	Target Context	# Activities
33062174	10.1021/acsmedchemlett.9b00630	Cytochrome P450 1A2	6
33062174	10.1021/acsmedchemlett.9b00630	Cytochrome P450 2C9	6
33062174	10.1021/acsmedchemlett.9b00630	Cytochrome P450 3A4	6
-	10.6019/CHEMBL4651402	SARS-CoV-2	4
33062174	10.1021/acsmedchemlett.9b00630	Hepatitis B virus	3
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
15081012	10.1016/j.bmcl.2004.02.018	Sigma non-opioid intracellular receptor 1	2
33062174	10.1021/acsmedchemlett.9b00630	HepaRG	2
20853847	10.1021/jm100888d	Aldehyde oxidase 1	2
2579237	10.1021/jm00381a019	Sodium channel alpha subunits; brain (Types I, II, III)	2
-	10.6019/CHEMBL4651402	Vero C1008	2
20853847	10.1021/jm100888d	ADMET	1
38318365	10.1016/j.isci.2024.108907	Deoxynucleoside triphosphate triphosphohydrolase SAMHD1	1
22961681	10.1124/dmd.112.047068	Bile salt export pump	1
20853847	10.1021/jm100888d	Aldehyde oxidase	1
18348518	10.1021/jm800012w	Unchecked	1
17559266	10.1021/np070084q	Unchecked	1
16884293	10.1021/jm051207b	Acetylcholine receptor subunit alpha	1
7990111	10.1021/jm00050a008	Sigma non-opioid intracellular receptor 1	1
15081012	10.1016/j.bmcl.2004.02.018	Sigma 2 receptor	1

Data from ChEMBL 36 via Core Engine