TDR Targets

Basic information

Technical information

TDR Targets ID: 31879
Name: 1-bromo-6-[(2-butyl-1-benzofuran-3-yl)-hydrox ymethyl]naphthalen-2-ol
MW: 425.315 | Formula: C23H21BrO3
H donors: 2 H acceptors: 2 LogP: 6.45 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCCCc1oc2c(c1C(c1ccc3c(c1)ccc(c3Br)O)O)cccc2
InChi: 1S/C23H21BrO3/c1-2-3-7-20-21(17-6-4-5-8-19(17)27-20)23(26)15-9-11-16-14(13-15)10-12-18(25)22(16)24/h4-6,8-13,23,25-26H,2-3,7H2,1H3
InChiKey: BCGNVCSLTURCPI-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

1-bromo-6-[(2-butylbenzofuran-3-yl)-hydroxy-methyl]naphthalen-2-ol
1-bromo-6-[(2-butyl-3-benzofuranyl)-hydroxymethyl]-2-naphthalenol
1-bromo-6-[(2-butyl-1-benzofuran-3-yl)-hydroxy-methyl]naphthalen-2-ol
1-bromo-6-[(2-butylbenzofuran-3-yl)-hydroxy-methyl]-2-naphthol

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	protein tyrosine phosphatase, non-receptor type 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	protein-tyrosine phosphatase	Get druggable targets OG5_133865	All targets in OG5_133865
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133865	All targets in OG5_133865
Schistosoma japonicum	ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative	Get druggable targets OG5_133865	All targets in OG5_133865
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	Get druggable targets OG5_133865	All targets in OG5_133865
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Brugia malayi	Protein-tyrosine phosphatase containing protein	Get druggable targets OG5_133865	All targets in OG5_133865

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Echinococcus granulosus	nicotinic acetylcholine receptor subunit alpha 8	0.0058	0.022	0.0684
Loa Loa (eye worm)	nicotinic acetylcholine receptor non-alpha subunit	0.0058	0.022	0.0276
Onchocerca volvulus		0.0058	0.022	0.1369
Loa Loa (eye worm)	dihydropteridine reductase-PC	0.0487	0.321	0.4039
Entamoeba histolytica	hypothetical protein	0.0031	0.0032	0.5
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0058	0.022	0.022
Echinococcus multilocularis	nicotinic acetylcholine receptor a11 subunit	0.0058	0.022	0.0684
Echinococcus granulosus	potassium voltage gated channel protein	0.0087	0.0422	0.1314
Loa Loa (eye worm)	hypothetical protein	0.0114	0.061	0.0768
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0058	0.022	0.022
Echinococcus multilocularis	nicotinic acetylcholine receptor beta 1 subunit	0.0058	0.022	0.0684
Schistosoma mansoni	nAChR subunit (ShAR1-beta2-like)	0.0058	0.022	0.0684
Loa Loa (eye worm)	ACC-1 protein	0.0058	0.022	0.0276
Echinococcus multilocularis	glycine receptor subunit beta	0.0058	0.022	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0087	0.0422	0.0531
Brugia malayi	Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit	0.0087	0.0422	0.0422
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0423	0.2768	0.3483
Loa Loa (eye worm)	hypothetical protein	0.1165	0.7948	1
Loa Loa (eye worm)	ACC-1 protein	0.0058	0.022	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0141	0.0798	0.1004
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Schistosoma mansoni	nAChR subunit	0.0058	0.022	0.0684
Schistosoma mansoni	nAChR subunit	0.0058	0.022	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0032	0.004
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0032	0.0038	0.0118
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0038	0.0118
Loa Loa (eye worm)	acetylcholine receptor alpha subunit	0.0058	0.022	0.0276
Loa Loa (eye worm)	LGC-31 protein	0.0058	0.022	0.0276
Loa Loa (eye worm)	ligand-Gated ion Channel family member	0.0058	0.022	0.0276
Brugia malayi	gamma-aminobutyric-acid receptor beta subunit precursor	0.0058	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Echinococcus multilocularis	Cys loop ligand gated ion channel subunit	0.0058	0.022	0.0684
Onchocerca volvulus		0.0031	0.0032	0.0197
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0058	0.022	0.022
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0031	0.003	0.0092
Brugia malayi	glutamate-gated chloride channel alpha3A subunit, putative	0.0031	0.0032	0.0032
Echinococcus multilocularis	glycine receptor subunit beta	0.0058	0.022	0.0684
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0032	0.0038	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0032	0.004
Trypanosoma cruzi	C-8 sterol isomerase, putative	0.1165	0.7948	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Echinococcus multilocularis	nicotinic acetylcholine receptor alpha subunit	0.0058	0.022	0.0684
Echinococcus multilocularis	nicotinic acetylcholine receptor subunit alpha 8	0.0058	0.022	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Brugia malayi	nicotinic acetylcholine receptor beta-1 chain precursor	0.0058	0.022	0.022
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0423	0.2768	0.8622
Echinococcus granulosus	glycine receptor subunit beta	0.0058	0.022	0.0684
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0058	0.022	0.0684
Onchocerca volvulus	Putative nachr subunit	0.0058	0.022	0.1369
Leishmania major	C-8 sterol isomerase-like protein	0.1165	0.7948	1
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Echinococcus granulosus	nAChR subunit	0.0031	0.0032	0.0098
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0058	0.022	0.0684
Echinococcus granulosus	nicotinic acetylcholine receptor a11 subunit	0.0058	0.022	0.0684
Schistosoma mansoni	voltage-gated potassium channel	0.0087	0.0422	0.1314
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0058	0.022	0.0684
Echinococcus granulosus	nicotinic acetylcholine receptor subunit type	0.0058	0.022	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Echinococcus multilocularis	nAChR subunit	0.0058	0.022	0.0684
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0058	0.022	0.022
Brugia malayi	Cation transporter family protein	0.0058	0.022	0.022
Onchocerca volvulus		0.0032	0.0038	0.0236
Echinococcus granulosus	nAChR subunit	0.0058	0.022	0.0684
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0058	0.022	0.022
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0058	0.022	0.022
Echinococcus granulosus	neuronal acetylcholine receptor subunit alpha 4	0.0058	0.022	0.0684
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0423	0.2768	0.8622
Echinococcus granulosus	glycine receptor subunit beta	0.0058	0.022	0.0684
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0423	0.2768	0.8622
Brugia malayi	excitatory GABA receptor EXP-1A	0.0058	0.022	0.022
Trichomonas vaginalis	set domain proteins, putative	0.0257	0.1604	0.5
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0032	0.004
Echinococcus multilocularis	potassium voltage gated channel protein	0.0087	0.0422	0.1314
Echinococcus multilocularis	acetylcholine receptor subunit beta 1	0.0058	0.022	0.0684
Brugia malayi	acetylcholine receptor protein, alpha-like chain, putative	0.0058	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0032	0.004
Echinococcus multilocularis	nAChR subunit	0.0031	0.0032	0.0098
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0058	0.022	0.0684
Echinococcus multilocularis	potassium voltage gated channel subfamily A	0.0083	0.0395	0.1231
Echinococcus granulosus	NADP binding domain	0.0487	0.321	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0225	0.1387	0.1745
Echinococcus granulosus	Cys loop ligand gated ion channel subunit	0.0058	0.022	0.0684
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0058	0.022	0.022
Schistosoma mansoni	neurotransmitter gated ion channel	0.0031	0.0032	0.0098
Brugia malayi	Cation transporter family protein	0.0141	0.0798	0.0798
Schistosoma mansoni	voltage-gated potassium channel	0.0087	0.0422	0.1314
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Onchocerca volvulus		0.0141	0.0798	0.4976
Schistosoma mansoni	nAChR subunit	0.0058	0.022	0.0684
Brugia malayi	Neurotransmitter-gated ion-channel ligand binding domain containing protein	0.0058	0.022	0.022
Echinococcus granulosus	potassium voltage gated channel subfamily A	0.0087	0.0422	0.1314
Brugia malayi	acetylcholine receptor alpha subunit precursor, putative	0.0058	0.022	0.022
Brugia malayi	dihydropteridine reductase-like	0.0487	0.321	0.321
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0032	0.004
Plasmodium vivax	SET domain protein, putative	0.0032	0.0038	0.5
Brugia malayi	acetylcholine receptor, alpha-type subunit unc-38 precursor	0.0058	0.022	0.022
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0031	0.0032	0.0032
Echinococcus granulosus	acetylcholine receptor subunit beta 1	0.0058	0.022	0.0684
Echinococcus granulosus	histone lysine methyltransferase setb	0.0032	0.0038	0.0118
Brugia malayi	nicotinic acetylcholine receptor alpha subunit, putative	0.0058	0.022	0.022
Onchocerca volvulus		0.0031	0.0032	0.0197
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0423	0.2768	0.2768
Brugia malayi	Cation transporter family protein	0.0058	0.022	0.022
Schistosoma mansoni	nAChR subunit (ShAR1-alpha-like)	0.0141	0.0798	0.2486
Loa Loa (eye worm)	nicotinic acetylcholine receptor alpha subunit	0.0058	0.022	0.0276
Echinococcus multilocularis	NAD(P) binding domain	0.0487	0.321	1
Schistosoma mansoni	nAChR subunit	0.0058	0.022	0.0684
Loa Loa (eye worm)	GABA receptor subunit	0.0031	0.0032	0.004
Onchocerca volvulus		0.0058	0.022	0.1369
Onchocerca volvulus		0.0257	0.1604	1
Schistosoma mansoni	nAChR subunit	0.0058	0.022	0.0684
Brugia malayi	ERG2 and Sigma1 receptor like protein	0.1165	0.7948	0.7948
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0038	0.0048
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0058	0.022	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0058	0.022	0.022
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Echinococcus multilocularis	neuronal acetylcholine receptor subunit alpha 4	0.0058	0.022	0.0684
Echinococcus granulosus	glycine receptor subunit alpha 1	0.0058	0.022	0.0684
Schistosoma mansoni	nicotinic acetylcholine receptor alpha	0.0031	0.0032	0.0098
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0058	0.022	0.0684
Schistosoma mansoni	nAChR subunit	0.0058	0.022	0.0684
Brugia malayi	Hypothetical glycine receptor like protein T20B12.9 in chromosome III	0.0031	0.0032	0.0032
Loa Loa (eye worm)	excitatory GABA receptor EXP-1A	0.0058	0.022	0.0276
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0058	0.022	0.022
Brugia malayi	Pre-SET motif family protein	0.0032	0.0038	0.0038
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0032	0.0038	0.0118
Loa Loa (eye worm)	hypothetical protein	0.0141	0.0798	0.1004
Trypanosoma brucei	C-8 sterol isomerase, putative	0.1165	0.7948	0.5
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0058	0.022	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Onchocerca volvulus		0.0058	0.022	0.1369
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0038	0.0118
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0032	0.0038	0.0118
Onchocerca volvulus		0.0141	0.0798	0.4976
Loa Loa (eye worm)	glutamate-gated chloride channel alpha3A subunit	0.0058	0.022	0.0276
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Schistosoma mansoni	Cys-loop ligand gated ion channel subunit	0.0031	0.0032	0.0098
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0032	0.004
Echinococcus granulosus	nicotinic acetylcholine receptor alpha subunit	0.0058	0.022	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0032	0.004
Onchocerca volvulus		0.0141	0.0798	0.4976
Schistosoma mansoni	dihydropteridine reductase	0.0487	0.321	1
Echinococcus multilocularis	glycine receptor subunit alpha 1	0.0058	0.022	0.0684
Schistosoma mansoni	nAChR subunit (ShAR1-beta-like)	0.0141	0.0798	0.2486
Brugia malayi	Pre-SET motif family protein	0.0225	0.1387	0.1387
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276
Echinococcus granulosus	nicotinic acetylcholine receptor beta 1 subunit	0.0058	0.022	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0032	0.004
Toxoplasma gondii	6,7-dihydropteridine reductase	0.0487	0.321	1
Brugia malayi	Neurotransmitter-gated ion-channel transmembrane region family protein	0.0031	0.0032	0.0032
Schistosoma mansoni	nAChR subunit	0.0058	0.022	0.0684
Loa Loa (eye worm)	hypothetical protein	0.0595	0.3971	0.4995
Loa Loa (eye worm)	hypothetical protein	0.0058	0.022	0.0276

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= -0.32	Concentration required for 50% inhibition of tyrosine phosphatase 1B	ChEMBL.	15537353
IC50 (binding)	= 0.48 uM	In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)	ChEMBL.	10753467
IC50 (binding)	= 0.48 uM	In vitro inhibitory activity against human recombinant protein tyrosine phosphatase 1b (PTP1B)	ChEMBL.	10753467
Log IC50 (binding)	= 0.32	Concentration required for 50% inhibition of tyrosine phosphatase 1B	ChEMBL.	15537353

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL278096
PubChem: 9867075

Bibliographic References

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 31879