TDR Targets

Basic information

Technical information

TDR Targets ID: 1233627
Name: 2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol- 3-yl]sulfanyl]-1-phenylethanone
MW: 450.351 | Formula: C22H16BrN3OS
H donors: 0 H acceptors: 3 LogP: 5.69 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: Brc1ccc(cc1)c1nnc(n1c1ccccc1)SCC(=O)c1ccccc1
InChi: 1S/C22H16BrN3OS/c23-18-13-11-17(12-14-18)21-24-25-22(26(21)19-9-5-2-6-10-19)28-15-20(27)16-7-3-1-4-8-16/h1-14H,15H2
InChiKey: SGKZWFOBPCHMML-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

2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenyl-ethanone
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-1-phenylethanone
2-[[5-(4-bromophenyl)-4-phenyl-1,2,4-triazol-3-yl]thio]-1-phenyl-ethanone
BAS 02104695
G865-0020
NCGC00137541-01
ST5260703

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	lamin A/C	Starlite/ChEMBL	No references
Homo sapiens	relaxin/insulin-like family peptide receptor 1	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Intermediate filament tail domain containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Lamin-C, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	lamin	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	expressed protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma mansoni	intermediate filament proteins	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	Intermediate filament protein ifa-1, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Brugia malayi	intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Onchocerca volvulus		Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus granulosus	lamin dm0	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	cytoplasmic intermediate filament protein	Get druggable targets OG5_128723	All targets in OG5_128723
Echinococcus multilocularis	musashi	Get druggable targets OG5_128723	All targets in OG5_128723
Schistosoma japonicum	ko:K07611 lamin, putative	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_128723	All targets in OG5_128723

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Schistosoma mansoni	notch	0.0037	0.0808	0.0179
Echinococcus multilocularis	protein jagged 1	0.0037	0.0808	0.0179
Loa Loa (eye worm)	intermediate filament protein	0.0033	0.064	0.1579
Echinococcus granulosus	neurogenic locus notch protein 4	0.0037	0.0808	0.0179
Echinococcus granulosus	neurogenic locus protein delta	0.0037	0.0808	0.0179
Onchocerca volvulus		0.0113	0.4049	0.9982
Loa Loa (eye worm)	animal heme peroxidase	0.0113	0.4049	0.9985
Echinococcus granulosus	notch	0.0037	0.0808	0.0179
Onchocerca volvulus	Peroxidase homolog	0.0113	0.4049	0.9982
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Toxoplasma gondii	EGF family domain-containing protein	0.0037	0.0808	0.5
Echinococcus granulosus	delta-like protein 1	0.0037	0.0808	0.0179
Onchocerca volvulus		0.0113	0.4049	0.9982
Brugia malayi	Animal haem peroxidase family protein	0.0113	0.4049	0.9985
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Echinococcus granulosus	protein jagged 1	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Onchocerca volvulus		0.0037	0.0808	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Echinococcus multilocularis	RUN	0.0042	0.1056	0.0445
Echinococcus granulosus	Polycystic kidney disease protein	0.0042	0.1056	0.0445
Onchocerca volvulus	Peroxidasin homolog	0.0113	0.4055	1
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0033	0.064	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0615	0.1517
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4055	1
Loa Loa (eye worm)	doublecortin family protein	0.0042	0.1056	0.2605
Brugia malayi	Muscle positioning protein 4	0.0037	0.0808	0.1992
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Echinococcus granulosus	protein jagged 1	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Schistosoma mansoni	lipoxygenase	0.0177	0.6769	0.6547
Brugia malayi	EGF-like domain containing protein	0.0037	0.0808	0.1992
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Onchocerca volvulus	Peroxidasin homolog	0.0113	0.4049	0.9982
Echinococcus granulosus	neurogenic locus notch protein	0.0037	0.0808	0.0179
Brugia malayi	EGF-like domain containing protein	0.0037	0.0808	0.1992
Onchocerca volvulus	Chorion peroxidase homolog	0.0113	0.4049	0.9982
Loa Loa (eye worm)	animal heme peroxidase	0.0113	0.4049	0.9985
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Echinococcus granulosus	peroxidasin	0.0113	0.4055	0.3648
Brugia malayi	hypothetical protein	0.0113	0.4049	0.9985
Schistosoma mansoni	septate junction protein	0.0037	0.0808	0.0179
Echinococcus multilocularis	neurogenic locus notch protein	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1056	0.2605
Brugia malayi	Cadherin domain containing protein	0.0037	0.0808	0.1992
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0037	0.0808	0.0491
Onchocerca volvulus	Putative cubilin	0.0037	0.0808	0.0491
Brugia malayi	hypothetical protein	0.0042	0.1056	0.2605
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Brugia malayi	EGF-like domain containing protein	0.0037	0.0808	0.1992
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Brugia malayi	EGF-like domain containing protein	0.0037	0.0808	0.1992
Brugia malayi	Calcium binding EGF domain containing protein	0.0037	0.0808	0.1992
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Schistosoma mansoni	laminin gamma-3 chain	0.0037	0.0808	0.0179
Brugia malayi	EGF-like domain containing protein	0.0037	0.0808	0.1992
Echinococcus granulosus	fibropellin Ia	0.0037	0.0808	0.0179
Schistosoma mansoni	hypothetical protein	0.0037	0.0808	0.0179
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0042	0.1056	0.0445
Loa Loa (eye worm)	Notch2	0.0037	0.0808	0.1992
Brugia malayi	hypothetical protein	0.0042	0.1056	0.2605
Onchocerca volvulus		0.0037	0.0808	0.0491
Loa Loa (eye worm)	notch protein	0.0037	0.0808	0.1992
Echinococcus multilocularis	notch	0.0037	0.0808	0.0179
Brugia malayi	Animal haem peroxidase family protein	0.0113	0.4049	0.9985
Schistosoma mansoni	cell polarity protein	0.0037	0.0808	0.0179
Brugia malayi	Peroxidasin	0.0113	0.4055	1
Schistosoma mansoni	hypothetical protein	0.0042	0.1056	0.0445
Schistosoma mansoni	notch	0.0037	0.0808	0.0179
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0037	0.0808	0.1992
Brugia malayi	Cadherin domain containing protein	0.0037	0.0808	0.1992
Giardia lamblia	High cysteine protein	0.0037	0.0808	0.5
Schistosoma mansoni	notch	0.0037	0.0808	0.0179
Schistosoma mansoni	notch	0.0037	0.0808	0.0179
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0254	1	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0037	0.0808	0.1992
Loa Loa (eye worm)	blistered cuticle protein 3	0.0113	0.4049	0.9985
Brugia malayi	Blistered cuticle protein 3	0.0113	0.4049	0.9985
Schistosoma mansoni	notch	0.0037	0.0808	0.0179
Brugia malayi	Calcium binding EGF domain containing protein	0.0037	0.0808	0.1992
Brugia malayi	Animal haem peroxidase family protein	0.0113	0.4049	0.9985
Brugia malayi	EGF-like domain containing protein	0.0037	0.0814	0.2008
Echinococcus granulosus	neurogenic locus notch protein	0.0037	0.0808	0.0179
Onchocerca volvulus	Peroxidase homolog	0.0113	0.4049	0.9982
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Schistosoma mansoni	polycystin 1-related	0.0042	0.1056	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0042	0.1056	0.2605
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Echinococcus multilocularis	neurogenic locus protein delta	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Echinococcus granulosus	protein jagged 2	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0033	0.064	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0037	0.0808	0.0179
Plasmodium vivax	multidomain scavenger receptor, putative	0.0042	0.1056	0.5
Schistosoma mansoni	peroxidasin	0.0113	0.4049	0.3641
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Schistosoma mansoni	lipoxygenase	0.0254	1	1
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0042	0.1056	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Brugia malayi	Doublecortin family protein	0.0042	0.1056	0.2605
Echinococcus multilocularis	fibropellin Ia	0.0037	0.0808	0.0179
Schistosoma mansoni	hypothetical protein	0.0037	0.0808	0.0179
Onchocerca volvulus	Neurogenic locus notch homolog	0.0037	0.0808	0.0491
Brugia malayi	EGF-like domain containing protein	0.0037	0.0808	0.1992
Schistosoma mansoni	peroxidasin	0.0113	0.4055	0.3648
Schistosoma mansoni	hypothetical protein	0.0037	0.0808	0.0179
Schistosoma mansoni	notch	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Schistosoma mansoni	hypothetical protein	0.0037	0.0808	0.0179
Onchocerca volvulus		0.0042	0.1056	0.1219
Brugia malayi	Animal haem peroxidase family protein	0.0113	0.4049	0.9985
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Echinococcus multilocularis	peroxidasin	0.0113	0.4055	0.3648
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Brugia malayi	intermediate filament protein	0.0033	0.064	0.1579
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Loa Loa (eye worm)	animal heme peroxidase	0.0113	0.4049	0.9985
Echinococcus granulosus	lipoxygenase domain containing protein	0.0042	0.1056	0.0445
Schistosoma mansoni	hypothetical protein	0.0037	0.0808	0.0179
Schistosoma mansoni	slit	0.0037	0.0814	0.0186
Schistosoma mansoni	rab6-interacting	0.0042	0.1056	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Onchocerca volvulus		0.0113	0.4049	0.9982
Brugia malayi	Delta serrate ligand family protein	0.0037	0.0808	0.1992
Echinococcus granulosus	protein jagged 2	0.0037	0.0808	0.0179
Schistosoma mansoni	hypothetical protein	0.0037	0.0808	0.0179
Echinococcus granulosus	RUN	0.0042	0.1056	0.0445
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0814	0.2008
Onchocerca volvulus		0.0037	0.0808	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Echinococcus multilocularis	protein jagged 2	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Schistosoma mansoni	loxhd1	0.0042	0.1056	0.0445
Echinococcus multilocularis	slit 2 protein	0.0037	0.0814	0.0186
Echinococcus multilocularis	Polycystic kidney disease protein	0.0042	0.1056	0.0445
Loa Loa (eye worm)	animal heme peroxidase	0.0113	0.4049	0.9985
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Echinococcus granulosus	lipoxygenase domain containing protein	0.0042	0.1056	0.0445
Onchocerca volvulus	Dual oxidase homolog	0.0113	0.4049	0.9982
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0113	0.4049	0.9985
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Brugia malayi	notch-like transmembrane receptor	0.0037	0.0808	0.1992
Echinococcus multilocularis	neurogenic locus protein delta	0.0037	0.0808	0.0179
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Brugia malayi	Animal haem peroxidase family protein	0.0113	0.4049	0.9985
Echinococcus granulosus	slit 2 protein	0.0037	0.0814	0.0186
Echinococcus multilocularis	neural cadherin	0.0037	0.0808	0.0179
Onchocerca volvulus		0.0037	0.0808	0.0491
Plasmodium falciparum	LCCL domain-containing protein	0.0042	0.1056	0.5
Schistosoma mansoni	rab6-interacting	0.0042	0.1056	0.0445
Brugia malayi	GCC2 and GCC3 family protein	0.0037	0.0808	0.1992
Onchocerca volvulus		0.0037	0.0808	0.0491
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0808	0.1992
Echinococcus granulosus	neural cadherin	0.0037	0.0808	0.0179
Echinococcus multilocularis	protein jagged 1	0.0037	0.0808	0.0179
Echinococcus multilocularis	neurogenic locus notch protein	0.0037	0.0808	0.0179
Brugia malayi	Intermediate filament tail domain containing protein	0.0033	0.064	0.1579
Schistosoma mansoni	hypothetical protein	0.0037	0.0808	0.0179
Onchocerca volvulus		0.0042	0.1056	0.1219
Onchocerca volvulus	Slit protein homolog	0.0037	0.0814	0.0509

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.2589 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1318270

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1233627