TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 331.797 | Formula: C17H18ClN3O2
H donors: 2 H acceptors: 2 LogP: 4.14 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C(/c1ccnc(c1)Oc1ccc(cc1)Cl)\NC1CCCC1
InChi: 1S/C17H18ClN3O2/c18-13-5-7-15(8-6-13)23-16-11-12(9-10-19-16)17(21-22)20-14-3-1-2-4-14/h5-11,14,22H,1-4H2,(H,20,21)
InChiKey: SVQXYZINVNUFSA-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

No synonyms found for this compound

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	endonuclease related	0.0171	0.0526	0.0523
Echinococcus multilocularis	ectonucleotide	0.0239	0.0919	0.0915
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0084	0.0031	0.0027
Trypanosoma cruzi	hypothetical protein, conserved	0.0349	0.1546	1
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Echinococcus granulosus	neuropeptide receptor A26	0.0458	0.2164	0.2161
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0084	0.0031	0.0027
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.1831	1	1
Onchocerca volvulus		0.0079	0.0004	0.0007
Echinococcus granulosus	geminin	0.0168	0.051	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0284	0.1174	0.117
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0084	0.0031	0.0027
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1134	0.6021	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0084	0.0031	0.0027
Loa Loa (eye worm)	hypothetical protein	0.0284	0.1174	0.117
Trypanosoma cruzi	endonuclease G, putative	0.0171	0.0526	0.3386
Onchocerca volvulus		0.0079	0.0004	0.0007
Onchocerca volvulus		0.0079	0.0004	0.0007
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1134	0.6021	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1134	0.6021	1
Onchocerca volvulus		0.0079	0.0004	0.0007
Onchocerca volvulus		0.0079	0.0004	0.0007
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0284	0.1174	0.117
Onchocerca volvulus		0.0079	0.0004	0.0007
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1134	0.6021	1
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0349	0.1546	0.2563
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.1831	1	1
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.1134	0.6021	0.6019
Loa Loa (eye worm)	hypothetical protein	0.0239	0.0919	0.0915
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.1831	1	1
Toxoplasma gondii	DNA/RNA non-specific endonuclease	0.0171	0.0526	0.5
Onchocerca volvulus		0.0079	0.0004	0.0007
Echinococcus granulosus	Endonuclease G	0.0171	0.0526	0.0523
Schistosoma mansoni	lipoxygenase	0.0117	0.0219	0.0215
Trypanosoma brucei	low molecular weight protein tyrosine phosphatase, putative	0.0349	0.1546	1
Onchocerca volvulus		0.0079	0.0004	0.0007
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0284	0.1174	0.117
Onchocerca volvulus		0.0079	0.0004	0.0007
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Trypanosoma brucei	endonuclease G, putative	0.0171	0.0526	0.3386
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0084	0.0031	0.0027
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.1134	0.6021	1
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.1134	0.6021	0.6019
Schistosoma mansoni	lipoxygenase	0.0082	0.0018	0.0014
Echinococcus multilocularis	neuropeptide s receptor	0.0458	0.2164	0.2161
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0084	0.0031	0.0027
Brugia malayi	Type I phosphodiesterase / nucleotide pyrophosphatase family protein	0.0284	0.1174	0.117
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.1134	0.6021	0.5
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0349	0.1546	0.2563
Onchocerca volvulus		0.0079	0.0004	0.0007
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0117	0.0219	0.0215
Echinococcus multilocularis	atpase aaa+ type core atpase aaa type core	0.0803	0.4132	0.413
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0084	0.0031	0.0027
Loa Loa (eye worm)	thrombospondin type 1 domain-containing protein	0.0613	0.3052	0.3049
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0084	0.0031	0.0027
Trypanosoma brucei	endonuclease G, putative	0.0171	0.0526	0.3386
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Loa Loa (eye worm)	hypothetical protein	0.0153	0.0425	0.0421
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0284	0.1174	0.117
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0239	0.0919	0.0915
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.1831	1	1
Onchocerca volvulus		0.0079	0.0004	0.0007
Onchocerca volvulus		0.0284	0.1174	0.1949
Onchocerca volvulus		0.0079	0.0004	0.0007
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0084	0.0031	0.0027
Leishmania major	DNA/RNA non-specific endonuclease-like protein	0.0171	0.0526	0.3386
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Echinococcus granulosus	neuropeptide s receptor	0.0458	0.2164	0.2161
Brugia malayi	Protein-tyrosine phosphatase	0.0158	0.0452	0.0448
Onchocerca volvulus		0.0613	0.3052	0.5069
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Schistosoma mansoni	hypothetical protein	0.0613	0.3052	0.3049
Onchocerca volvulus		0.0079	0.0004	0.0007
Brugia malayi	endonuclease G, mitochondrial precursor	0.0171	0.0526	0.0523
Onchocerca volvulus		0.0079	0.0004	0.0007
Brugia malayi	Thrombospondin type 1 domain containing protein	0.0613	0.3052	0.3049
Leishmania major	endonuclease G, putative	0.0171	0.0526	0.3386
Schistosoma mansoni	ectonucleotide pyrophosphatase/phosphodiesterase	0.0284	0.1174	0.117
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1134	0.6021	1
Onchocerca volvulus	4.1 G protein, putative homolog	0.0079	0.0004	0.0007
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0784	0.4027	0.5
Onchocerca volvulus		0.0284	0.1174	0.1949
Onchocerca volvulus		0.0079	0.0004	0.0007
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.1134	0.6021	1
Trypanosoma brucei	endonuclease G, putative	0.0171	0.0526	0.3386
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0171	0.0526	0.3386
Echinococcus multilocularis	Endonuclease G	0.0171	0.0526	0.0523
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0084	0.0031	0.0027
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Echinococcus multilocularis	ectonucleotide pyrophosphatase:phosphodiesterase	0.0239	0.0919	0.0915
Onchocerca volvulus		0.0079	0.0004	0.0007
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.1134	0.6021	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0084	0.0031	0.0027
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0117	0.0219	0.0215
Onchocerca volvulus		0.0079	0.0004	0.0007
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.1134	0.6021	1
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0084	0.0031	0.0027
Onchocerca volvulus		0.0079	0.0004	0.0007
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0084	0.0031	0.0027
Trypanosoma cruzi	endonuclease G, putative	0.0171	0.0526	0.3386
Echinococcus granulosus	ectonucleotide pyrophosphatase:phosphodiesterase	0.0284	0.1174	0.117
Trypanosoma cruzi	DNA/RNA non-specific endonuclease protein-like, putative	0.0171	0.0526	0.3386
Trypanosoma cruzi	hypothetical protein, conserved	0.0349	0.1546	1
Onchocerca volvulus		0.0079	0.0004	0.0007
Schistosoma mansoni	hypothetical protein	0.0168	0.051	0.0506
Onchocerca volvulus		0.0079	0.0004	0.0007
Echinococcus multilocularis	neuropeptide receptor A26	0.0458	0.2164	0.2161
Onchocerca volvulus		0.1134	0.6021	1
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0084	0.0031	0.0027
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0084	0.0031	0.0027
Echinococcus multilocularis	geminin	0.0168	0.051	0.0506
Loa Loa (eye worm)	hypothetical protein	0.0284	0.1174	0.117
Schistosoma mansoni	protein tyrosine phosphatase	0.0084	0.0031	0.0027
Echinococcus granulosus	ectonucleotide	0.0239	0.0919	0.0915
Schistosoma mansoni	hypothetical protein	0.0168	0.051	0.0506
Onchocerca volvulus		0.0079	0.0004	0.0007
Onchocerca volvulus		0.0079	0.0004	0.0007
Onchocerca volvulus		0.0079	0.0004	0.0007
Leishmania major	hypothetical protein, conserved	0.0349	0.1546	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0084	0.0031	0.0027

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (functional)	= 5 ug/ml	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro	ChEMBL.	No reference
Inhibition (functional)	= 93 %	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Trypanosoma brucei	ChEMBL23
Trypanosoma brucei gambiense

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: CHEMBL1858600

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 1015151