TDR Targets

Basic information

Technical information

TDR Targets ID: 1541465
Name: 4-(4-ethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2 ,4-oxadiazol-5-yl]methylsulfanyl]-5-phenyl-1, 2,4-triazole
MW: 469.558 | Formula: C26H23N5O2S
H donors: 0 H acceptors: 4 LogP: 5.7 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1ccc(cc1)n1c(SCc2onc(n2)c2ccccc2C)nnc1c1ccccc1
InChi: 1S/C26H23N5O2S/c1-3-32-21-15-13-20(14-16-21)31-25(19-10-5-4-6-11-19)28-29-26(31)34-17-23-27-24(30-33-23)22-12-8-7-9-18(22)2/h4-16H,3,17H2,1-2H3
InChiKey: ZSZCTWXBDWCGAU-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

4-(4-ethoxyphenyl)-3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylthio]-5-phenyl-1,2,4-triazole
D141-0002
NCGC00116214-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.5473	0.5473
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.1244	1
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.5473	0.5473
Schistosoma mansoni	hypothetical protein	0.0017	0.0398	0.0398
Brugia malayi	latrophilin 2 splice variant baaae	0.0037	0.2351	0.4295
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0605	0.1105
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.1244	0.5
Schistosoma mansoni	hypothetical protein	0.0037	0.2351	0.2351
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0605	0.1105
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0605	0.5
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0013	0	0.5
Loa Loa (eye worm)	TAR-binding protein	0.0069	0.5473	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0605	0.1105
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0017	0.0398	0.0398
Trypanosoma brucei	DNA polymerase IV, putative	0.0013	0	0.5
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0605	0.4861
Schistosoma mansoni	hypothetical protein	0.0115	1	1
Brugia malayi	TAR-binding protein	0.0069	0.5473	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0069	0.5473	1
Giardia lamblia	DINP protein human, muc B family	0.0013	0	0.5
Echinococcus granulosus	GPCR family 2	0.0017	0.0398	0.0398
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0013	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.1244	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1244	0.2273
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0054	0.4034	0.7369
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.1244	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0013	0	0.5
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0026	0.1244	0.5
Echinococcus granulosus	tar DNA binding protein	0.0069	0.5473	0.5473
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.1244	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.1244	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.1244	1
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.5473	0.5473
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0054	0.4034	0.7369
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.1244	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1244	0.2273
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0502	0.4031
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0605	0.1105
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0502	0.4031
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.5473	0.5473
Echinococcus multilocularis	tar DNA binding protein	0.0069	0.5473	0.5473
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.1244	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.2351	0.4295
Loa Loa (eye worm)	RNA binding protein	0.0069	0.5473	1
Echinococcus multilocularis	geminin	0.0115	1	1
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0398	0.0727
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0017	0.0398	0.0398
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0017	0.0398	0.0398
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0605	0.1105
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0017	0.0398	0.0727
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0013	0	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0502	0.4031
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.1244	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.1244	0.2273
Echinococcus multilocularis	GPCR, family 2	0.0017	0.0398	0.0398
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.1244	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0013	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0017	0.0398	0.0398
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.1244	0.2273
Schistosoma mansoni	hypothetical protein	0.0017	0.0398	0.0398
Schistosoma mansoni	hypothetical protein	0.0017	0.0398	0.0398
Trypanosoma brucei	DNA polymerase eta, putative	0.0013	0	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Trypanosoma brucei	unspecified product	0.0013	0	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.1244	1
Loa Loa (eye worm)	hypothetical protein	0.0026	0.1244	0.2273
Schistosoma mansoni	tar DNA-binding protein	0.0069	0.5473	0.5473
Brugia malayi	RNA binding protein	0.0069	0.5473	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0605	0.4861
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.1244	1
Brugia malayi	RNA recognition motif domain containing protein	0.0069	0.5473	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0013	0	0.5
Schistosoma mansoni	hypothetical protein	0.0017	0.0398	0.0398
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0502	0.4031
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0017	0.0398	0.0727
Loa Loa (eye worm)	hypothetical protein	0.0054	0.4034	0.7369
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Onchocerca volvulus		0.0026	0.1244	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.1244	0.2273
Trichomonas vaginalis	DNA polymerase eta, putative	0.0013	0	0.5
Brugia malayi	Latrophilin receptor protein 2	0.0017	0.0398	0.0727
Mycobacterium ulcerans	hypothetical protein	0.0026	0.1244	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0013	0	0.5
Trypanosoma brucei	DNA polymerase IV, putative	0.0013	0	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0026	0.1244	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.1244	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0605	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.1244	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0054	0.4034	0.7369
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0605	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0013	0	0.5
Schistosoma mansoni	hypothetical protein	0.0115	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	> 1000 uM	Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay	LITERATURE.	27598521
IC50 (binding)	> 1000 uM	Inhibition of Anopheles gambiae recombinant AChE1 expressed in baculovirus infected insect Sf9 cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay	LITERATURE.	27598521
Inhibition (binding)	= 63 %	Inhibition of Anopheles gambiae recombinant AChE1 expressed in baculovirus infected insect Sf9 cells at 50 uM using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay relative to control	LITERATURE.	27598521
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

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: CHEMBL1903032

Bibliographic References

1 literature reference was 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 1541465