Compound Detail

CHEMBL52347

1,2-NAPHTHOQUINONE

Enter ChEMBL ID:

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O=C1C=Cc2ccccc2C1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL52347
Name	1,2-NAPHTHOQUINONE
Phase	Preclinical
Structure Type	MOL
InChI Key	KETQAJRQOHHATG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

158.2

MW (Da)

1.47

ALogP

HBA

HBD

34.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 8 meas. best 5.96

Ki 4 meas. best 6.5

EC50 1 meas. best 5.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Acetylcholinesterase CHEMBL220	Ki	6.5	6.5	320.0	1
Liver carboxylesterase 1 CHEMBL2265	Ki	6.03	6.03	930.0	1
Tyrosine-protein phosphatase non-receptor type 22 CHEMBL2889	IC50	5.96	5.96	1100.0	1
Tyrosine-protein phosphatase non-receptor type 1 CHEMBL335	IC50	5.79	5.79	1640.0	1
Cholinesterase CHEMBL1914	Ki	5.64	5.64	2290.0	1
Unchecked CHEMBL612545	Ki	5.62	5.62	2400.0	1
Receptor-type tyrosine-protein phosphatase C CHEMBL3243	IC50	5.52	5.52	3000.0	1
T-cell CHEMBL614309	IC50	5.16	5.16	7000.0	1
Indoleamine 2,3-dioxygenase 1 CHEMBL4685	IC50	5.15	5.15	7100.0	1
Human rhinovirus A protease CHEMBL2857	IC50	5.09	5.09	8200.0	1
Protein RecA CHEMBL1741171	EC50	5.04	5.04	9130.0	1
Unchecked CHEMBL612545	IC50	4.94	4.94	11480.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Acetylcholinesterase	Ki	=	320.0	nM	6.5	Inhibition of human acetylcholinesterase 1	17941623
Liver carboxylesterase 1	Ki	=	930.0	nM	6.03	Inhibition of human carboxylesterase 1	17941623
Tyrosine-protein phosphatase non-receptor type 22	IC50	=	1100.0	nM	5.96	Inhibition of LYP (unknown origin) using DiFMUP substrate incubated for 2 hrs	24997687
Tyrosine-protein phosphatase non-receptor type 1	IC50	=	1640.0	nM	5.79	Inhibition of human Protein-tyrosine phosphatase 1B (PTP1B) using fluorescein di...	12113814
Cholinesterase	Ki	=	2290.0	nM	5.64	Inhibition of human butyrylcholinesterase	17941623
Unchecked	Ki	=	2400.0	nM	5.62	Inhibition of human intestinal carboxylesterase	17941623
Receptor-type tyrosine-protein phosphatase C	IC50	=	3000.0	nM	5.52	In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyros...	11356112
T-cell	IC50	=	7000.0	nM	5.16	In vitro inhibition of human T-cell proliferation	11356112
Indoleamine 2,3-dioxygenase 1	IC50	=	7100.0	nM	5.15	Inhibition of purified human recombinant IDO	18318466
Human rhinovirus A protease	IC50	=	8200.0	nM	5.09	Inhibitory activity against HRV 3Cpro using HPLC assay	11720861
Protein RecA	EC50	=	9130.0	nM	5.04	PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Dose Retest to Identify Inh...	-
Unchecked	IC50	=	11480.0	nM	4.94	Inhibition of synthetic amyloid beta-42 oligomerization by ELISA	17284452

PubMed	DOI	Target Context	# Activities
17284452	10.1074/jbc.m608207200	Unchecked	4
-	10.1016/j.cropro.2011.09.009	Trichoplusia ni	3
11356112	10.1021/jm000447i	T-cell	2
11720861	10.1016/s0960-894x(01)00648-5	Papain	2
19640715	10.1016/j.bmcl.2009.07.082	Unchecked	2
12113814	10.1016/s0960-894x(02)00331-1	Tyrosine-protein phosphatase non-receptor type 1	1
11356112	10.1021/jm000447i	Receptor-type tyrosine-protein phosphatase C	1
11720861	10.1016/s0960-894x(01)00648-5	Human rhinovirus A protease	1
17941623	10.1021/jm0706867	Acetylcholinesterase	1
17941623	10.1021/jm0706867	Cholinesterase	1
17941623	10.1021/jm0706867	Unchecked	1
17941623	10.1021/jm0706867	Liver carboxylesterase 1	1
18318466	10.1021/jm7014155	Indoleamine 2,3-dioxygenase 1	1
23816373	10.1016/j.bmcl.2013.06.015	HL-60	1
23816373	10.1016/j.bmcl.2013.06.015	HCT-116	1
24997687	10.1016/j.bmcl.2014.06.016	Tyrosine-protein phosphatase non-receptor type 22	1

Data from ChEMBL 36 via Core Engine