TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 224.088 | Formula: C7H11Cl2N3O--
H donors: 2 H acceptors: 2 LogP: 0.63 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: CC(=O)C(Cc1c[nH]cn1)N.[Cl-].[Cl-]
InChi: 1S/C7H11N3O.2ClH/c1-5(11)7(8)2-6-3-9-4-10-6;;/h3-4,7H,2,8H2,1H3,(H,9,10);2*1H/p-2
InChiKey: KEPBVLGVWNFSJG-UHFFFAOYSA-L

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
Brugia malayi	hypothetical protein	0.0119	0.131	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0042	0.0422	0.0718
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0302	0.1918
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0422	0.2877
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0137	0.059
Schistosoma mansoni	cpg binding protein	0.0033	0.0326	0.0608
Plasmodium vivax	hypothetical protein, conserved	0.0042	0.0422	0.5
Echinococcus granulosus	cpg binding protein	0.0035	0.0347	0.0578
Echinococcus granulosus	beta LACTamase domain containing family member	0.0042	0.0422	0.0718
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0422	1
Brugia malayi	beta-lactamase	0.0042	0.0422	0.2886
Schistosoma mansoni	lamin	0.0031	0.0302	0.0564
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0008	0.004	0.0074
Schistosoma mansoni	hypothetical protein	0.0364	0.4123	0.7695
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0063	0.0044
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0042	0.0422	0.2877
Onchocerca volvulus	Huntingtin homolog	0.0119	0.131	1
Echinococcus multilocularis	geminin	0.0364	0.4123	0.7677
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0302	0.1918
Trichomonas vaginalis	penicillin-binding protein, putative	0.0042	0.0422	1
Echinococcus granulosus	lamin	0.0031	0.0302	0.0493
Brugia malayi	beta-lactamase family protein	0.0042	0.0422	0.2886
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0422	0.2877
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0422	0.0787
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0033	0.0326	0.2104
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0422	0.2877
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0422	1
Loa Loa (eye worm)	beta-lactamase	0.0042	0.0422	0.2877
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0422	1
Brugia malayi	CXXC zinc finger family protein	0.0033	0.0326	0.2114
Mycobacterium tuberculosis	Probable histidinol dehydrogenase HisD (HDH)	0.0876	1	1
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0302	0.0564
Brugia malayi	intermediate filament protein	0.0031	0.0302	0.1928
Leishmania major	hypothetical protein, conserved	0.0042	0.0422	0.5
Echinococcus multilocularis	lamin	0.0031	0.0302	0.0493
Onchocerca volvulus		0.0042	0.0422	0.1186
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0302	0.1918
Loa Loa (eye worm)	hypothetical protein	0.0119	0.131	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0296	0.1866
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0265	0.2989	0.268
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0063	0.0044
Mycobacterium ulcerans	histidinol dehydrogenase	0.0876	1	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0042	0.0422	0.2886
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0422	0.2877
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0118	0.0438
Onchocerca volvulus		0.0042	0.0422	0.1186
Echinococcus multilocularis	cpg binding protein	0.0035	0.0347	0.0578
Trichomonas vaginalis	D-aminoacylase, putative	0.0042	0.0422	1
Trichomonas vaginalis	esterase, putative	0.0042	0.0422	1
Echinococcus granulosus	lamin dm0	0.0031	0.0302	0.0493
Schistosoma mansoni	cpg binding protein	0.0035	0.0347	0.0648
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0042	0.0422	0.0787
Echinococcus granulosus	cytoplasmic intermediate filament protein	0.0015	0.0118	0.0146
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0422	0.5
Schistosoma mansoni	cpg binding protein	0.0035	0.0347	0.0648
Echinococcus multilocularis	lamin dm0	0.0031	0.0302	0.0493
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0422	0.2877
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0302	0.1928
Echinococcus multilocularis	dnaJ subfamily B	0.0472	0.5358	1
Onchocerca volvulus		0.0033	0.0326	0.023
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0111	0.0386
Echinococcus granulosus	dnaJ subfamily B	0.0472	0.5358	1
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.0137	0.0601
Trypanosoma brucei	hypothetical protein, conserved	0.0042	0.0422	0.5
Schistosoma mansoni	hypothetical protein	0.0364	0.4123	0.7695
Loa Loa (eye worm)	hypothetical protein	0.0014	0.0111	0.0386
Onchocerca volvulus		0.0042	0.0422	0.1186
Schistosoma mansoni	lamin	0.0031	0.0302	0.0564
Loa Loa (eye worm)	hypothetical protein	0.0119	0.131	1
Schistosoma mansoni	hypothetical protein	0.0472	0.5358	1
Loa Loa (eye worm)	hypothetical protein	0.0042	0.0422	0.2877
Echinococcus granulosus	geminin	0.0364	0.4123	0.7677
Echinococcus multilocularis	cytoplasmic intermediate filament protein	0.0015	0.0118	0.0146
Brugia malayi	beta-lactamase family protein	0.0042	0.0422	0.2886
Echinococcus multilocularis	musashi	0.0031	0.0302	0.0493
Echinococcus granulosus	intermediate filament protein	0.0031	0.0302	0.0493
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.007	0.0752	0.1403
Trypanosoma cruzi	hypothetical protein, conserved	0.0042	0.0422	0.5
Onchocerca volvulus	Huntingtin homolog	0.0119	0.131	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0063	0.0665	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 10 uM	Compound was tested for inhibitory activity against histidinol dehydrogenase from E. coli.	Starlite.	No reference
Ki (binding)	= 5 uM	Compound was tested binding affinity for histidinol dehydrogenase	Starlite.	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: 205877

Bibliographic References

No literature references available for this target.

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Detailed information for compound 109758