TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 482.125 | Formula: C14H18Br2N4O5
H donors: 5 H acceptors: 4 LogP: 1.54 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)NCCCCNC(=O)Oc1c(Br)cc(c(c1Br)CC(=O)O)O
InChi: 1S/C14H18Br2N4O5/c15-8-6-9(21)7(5-10(22)23)11(16)12(8)25-14(24)20-4-2-1-3-19-13(17)18/h6,21H,1-5H2,(H,20,24)(H,22,23)(H4,17,18,19)
InChiKey: XFAYUCCPAGOBFN-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	coagulation factor XI	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971

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
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0209	0.4369
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0171	0.1432
Leishmania major	pyruvate kinase	0.0034	0.0322	1
Toxoplasma gondii	microneme protein MIC17A	0.0023	0.0171	0.0161
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0034	0.0322	0.5
Echinococcus granulosus	pyruvate kinase	0.0034	0.0322	0.0227
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0171	0.1432
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0171	0.0161
Trichomonas vaginalis	pyruvate kinase, putative	0.0034	0.0322	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0171	0.1432
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0171	0.0161
Loa Loa (eye worm)	pyruvate kinase	0.0034	0.0322	0.5671
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0209	0.2478
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0171	0.0161
Echinococcus multilocularis	pyruvate kinase	0.0027	0.0225	0.0129
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0209	0.2478
Giardia lamblia	Pyruvate kinase	0.0034	0.0322	1
Mycobacterium ulcerans	pyruvate kinase	0.0034	0.0322	1
Onchocerca volvulus		0.0026	0.0209	0.2466
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0171	0.1432
Toxoplasma gondii	1,3(4)-beta-glucanase	0.0023	0.0171	0.0161
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0026	0.0209	0.474
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0026	0.0209	0.4369
Toxoplasma gondii	microneme protein MIC17C	0.0023	0.0171	0.0161
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Plasmodium falciparum	pyruvate kinase	0.0034	0.0322	1
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0209	0.4382
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0209	1
Echinococcus granulosus	pyruvate kinase	0.0034	0.0322	0.0227
Toxoplasma gondii	microneme protein MIC17B	0.0023	0.0171	0.0161
Schistosoma mansoni	microtubule-associated protein tau	0.0747	1	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0026	0.0209	0.4369
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Echinococcus multilocularis	microtubule associated protein 2	0.0747	1	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0171	0.1432
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Toxoplasma gondii	microneme protein, putative	0.0023	0.0171	0.0161
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0209	0.4382
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0026	0.0209	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0171	0.1432
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0171	0.1432
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0121	0.1033
Echinococcus multilocularis	pyruvate kinase	0.0034	0.0322	0.0227
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.4695	1
Toxoplasma gondii	PAN/Apple domain-containing protein	0.0023	0.0171	0.0161
Toxoplasma gondii	microneme protein MIC4	0.0023	0.0171	0.0161
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0171	0.1432
Loa Loa (eye worm)	pyruvate kinase	0.0034	0.0322	0.5671
Brugia malayi	AMP-binding enzyme family protein	0.0026	0.0209	0.4382
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0121	0.0659
Onchocerca volvulus	Pyruvate kinase homolog	0.0034	0.0322	1
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0171	0.1432
Echinococcus multilocularis	pyruvate kinase	0.0034	0.0322	0.0227
Entamoeba histolytica	acyl-coA synthetase, putative	0.0026	0.0209	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0322	0.5671
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0182	0.1739
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0026	0.0209	0.4369
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0209	0.4369
Toxoplasma gondii	hypothetical protein	0.0023	0.0171	0.0161
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0034	0.0322	1
Onchocerca volvulus	Pyruvate kinase homolog	0.0034	0.0322	1
Leishmania major	pyruvate kinase	0.0034	0.0322	1
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.4695	1
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Loa Loa (eye worm)	pyruvate kinase	0.0034	0.0322	0.5671
Schistosoma mansoni	pyruvate kinase	0.0034	0.0322	0.0227
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0121	0.1033
Mycobacterium ulcerans	hypothetical protein	0.0026	0.0209	0.4369
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Chlamydia trachomatis	pyruvate kinase	0.0034	0.0322	1
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Trichomonas vaginalis	pyruvate kinase, putative	0.0034	0.0322	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0026	0.0209	0.4369
Trypanosoma brucei	pyruvate kinase 1, putative	0.0034	0.0322	0.5
Toxoplasma gondii	pyruvate kinase PyK1	0.0034	0.0322	0.0489
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0026	0.0209	0.474
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0171	0.1432
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Onchocerca volvulus	Pyruvate kinase homolog	0.0034	0.0322	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0045	0.0476	1
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Trypanosoma brucei	pyruvate kinase 1	0.0034	0.0322	0.5
Loa Loa (eye worm)	PAN domain-containing protein	0.0023	0.0171	0.1432
Loa Loa (eye worm)	pyruvate kinase-PB	0.0024	0.0182	0.1739
Schistosoma mansoni	pyruvate kinase	0.0034	0.0322	0.0227
Toxoplasma gondii	subtilisin SUB12	0.0023	0.0171	0.0161
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0209	0.2478
Plasmodium vivax	pyruvate kinase, putative	0.0034	0.0322	1
Toxoplasma gondii	PAN domain-containing protein	0.0023	0.0171	0.0161
Toxoplasma gondii	hypothetical protein	0.0023	0.0171	0.0161
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0034	0.0322	0.6767
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0034	0.0322	0.6767
Brugia malayi	PAN domain containing protein	0.0023	0.0171	0.3602
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0171	0.1432
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0034	0.0322	0.5
Brugia malayi	Cytochrome P450 family protein	0.0045	0.0476	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0026	0.0209	0.4369
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0034	0.0322	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1.3 uM	Inhibition of factor 11a	ChEMBL.	18510371
Inhibition (binding)	< 5 %	Inhibition of factor 9a at 222 uM	ChEMBL.	18510371

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: CHEMBL521739

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 1018371