TDR Targets

Basic information

Technical information

TDR Targets ID: 888063
Name: ethyl 2-[[4-[(4-acetamidophenyl)methyl]1,4-di azepane-1-carbothioyl]amino]benzoate
MW: 454.585 | Formula: C24H30N4O3S
H donors: 2 H acceptors: 2 LogP: 3.32 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1ccccc1NC(=S)N1CCCN(CC1)Cc1ccc(cc1)NC(=O)C
InChi: 1S/C24H30N4O3S/c1-3-31-23(30)21-7-4-5-8-22(21)26-24(32)28-14-6-13-27(15-16-28)17-19-9-11-20(12-10-19)25-18(2)29/h4-5,7-12H,3,6,13-17H2,1-2H3,(H,25,29)(H,26,32)
InChiKey: BVDMYXKUKAGBRD-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-[[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]-thioxomethyl]amino]benzoic acid ethyl ester
2-[[4-(4-acetamidobenzyl)1,4-diazepane-1-carbothioyl]amino]benzoic acid ethyl ester
ethyl 2-[[4-[(4-acetamidophenyl)methyl]-1,4-diazepan-1-yl]carbothioylamino]benzoate
Oprea1_524034

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
Onchocerca volvulus		0.0203379	0.0490793	0.127305
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0125142	0.0192965	0.00362373
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	protein tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0125142	0.0192965	0.0192965
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.108719	0.385524	1
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Brugia malayi	hypothetical protein	0.0115773	0.0157298	0.0157298
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0321854	0.0941796	0.212144
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Trypanosoma cruzi	hypothetical protein, conserved	0.0321854	0.0941796	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0765337	0.263003	0.5
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	dual specificity protein phosphatase CDC14B	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein-tyrosine phosphatase 1	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	rgs-gaip interacting protein gipc	0.0115773	0.0157298	0.0157298
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0125142	0.0192965	0.00362373
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Trypanosoma cruzi	hypothetical protein, conserved	0.0321854	0.0941796	1
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0125142	0.0192965	0.00362373
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.108719	0.385524	1
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.270137	1	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0125142	0.0192965	0.00362373
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.270137	1	1
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.108719	0.385524	1
Brugia malayi	Dual specificity protein phosphatase CDC14B	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein-tyrosine-phosphatase	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0321854	0.0941796	0.212144
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0125142	0.0192965	0.0192965
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0115773	0.0157298	0.0157298
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0125142	0.0192965	0.00362373
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0125142	0.0192965	0.00362373
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.019401	0.0455126	0.0455126
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	protein-tyrosine phosphatase non-receptor type nt5	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.108719	0.385524	0.385524
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.108719	0.385524	1
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	receptor protein tyrosine phosphatase n (ia2)	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	non-receptor protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0321854	0.0941796	1
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0309782	0.0895844	0.0895844
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0125142	0.0192965	0.00362373
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase	0.0319152	0.0931511	0.0931511
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.108719	0.385524	0.5
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	protein-tyrosine phosphatase n9	0.0115773	0.0157298	0.0157298
Brugia malayi	protein-tyrosine phosphatase Lar-like precursor, putative	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Brugia malayi	hypothetical protein	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0125142	0.0192965	0.00362373
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.108719	0.385524	0.385524
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.108719	0.385524	1
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Schistosoma mansoni	protein tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.108719	0.385524	1
Brugia malayi	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.108719	0.385524	1
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0125142	0.0192965	0.0192965
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.270137	1	1
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Brugia malayi	hypothetical protein	0.0115773	0.0157298	0.0157298
Leishmania major	hypothetical protein, conserved	0.0321854	0.0941796	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	protein tyrosine phosphatase	0.0125142	0.0192965	0.0192965
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase 1	0.0115773	0.0157298	0.0157298
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0125142	0.0192965	0.0192965
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.108719	0.385524	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	receptor protein tyrosine phosphatase r (pcptp1)	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.019401	0.0455126	0.0455126
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Brugia malayi	hypothetical protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0125142	0.0192965	0.0192965
Onchocerca volvulus		0.108719	0.385524	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0125142	0.0192965	0.0192965
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Schistosoma mansoni	pcd6 interacting protein-related	0.0115773	0.0157298	0.0157298
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0115773	0.0157298	0.0157298
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.108719	0.385524	1
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0125142	0.0192965	0.00362373
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.270137	1	1
Loa Loa (eye worm)	hypothetical protein	0.0115773	0.0157298	0.0157298
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0125142	0.0192965	0.00362373
Onchocerca volvulus	4.1 G protein, putative homolog	0.0115773	0.0157298	0.0408011
Onchocerca volvulus		0.0115773	0.0157298	0.0408011
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.270137	1	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0115773	0.0157298	0.0157298
Loa Loa (eye worm)	hypothetical protein	0.019401	0.0455126	0.0455126
Onchocerca volvulus		0.0115773	0.0157298	0.0408011

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 1.66 uM	Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
EC50 (functional)	1.6619 uM	ST_JUDE: Plasmodium falciparum 3D7 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
EC50 (functional)	2.498 uM	ST_JUDE: Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	ChEMBL.	20485428
EC50 (functional)	= 2.5 uM	Plasmodium falciparum K1 EC50 (uM) as measured by SYBR green dye	Saint Jude.	20485428
Percent growth inhibition (functional)	= 94 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by YOYO-3 red dye	Saint Jude.	20485428
Percent growth inhibition (functional)	= 107.4 %	Plasmodium falciparum 3D7 % growth inhibition at 7uM as measured by SYBR green dye	Saint Jude.	20485428

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	20485428

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: CHEMBL590425
Search by Saint Jude

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 888063