TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 431.401 | Formula: C22H17N5O5
H donors: 1 H acceptors: 3 LogP: 3.4 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccccc1n1c(cn2c1nc1c2c(=O)[nH]c(=O)n1C)c1cccc2c1OCO2
InChi: 1S/C22H17N5O5/c1-25-19-17(20(28)24-22(25)29)26-10-14(12-6-5-9-16-18(12)32-11-31-16)27(21(26)23-19)13-7-3-4-8-15(13)30-2/h3-10H,11H2,1-2H3,(H,24,28,29)
InChiKey: XJXFIXSWNCSMFA-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
Brugia malayi	Papain family cysteine protease containing protein	0.002	0.1167	0.1167
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0043	0.4075	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0013	0.0371	0.0371
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0371	0.0911
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Onchocerca volvulus		0.002	0.1167	1
Entamoeba histolytica	ubiquitin carboxyl-terminal hydrolase domain containing protein	0.0043	0.4075	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.4075	0.3847
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Onchocerca volvulus		0.002	0.1167	1
Plasmodium vivax	vivapain-2	0.002	0.1167	0.1167
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.7362	0.7362
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Schistosoma mansoni	hypothetical protein	0.0042	0.3931	0.3931
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Echinococcus multilocularis	cysteine protease	0.002	0.1167	0.1167
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.007	0.7362	0.7362
Echinococcus granulosus	ubiquitin carboxyl terminal hydrolase 8	0.0043	0.4075	0.4075
Onchocerca volvulus	Cathepsin L homolog	0.002	0.1167	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.3931	0.3931
Loa Loa (eye worm)	ctsf protein	0.002	0.1167	0.0826
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.1167	0.2863
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0063	0.645	0.6314
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0371	0.0371
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.3931	0.3931
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0043	0.4075	0.514
Echinococcus granulosus	Peptidase C19 ubiquitin carboxyl terminal hydrolase 2	0.0043	0.4075	0.4075
Entamoeba histolytica	hypothetical protein	0.0042	0.3931	0.9646
Schistosoma mansoni	ubiquitin-specific peptidase 2 (C19 family)	0.0043	0.4075	0.4075
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.002	0.1167	0.0826
Onchocerca volvulus	Cathepsin F homolog	0.002	0.1167	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.7929	1
Echinococcus granulosus	peptidase Clp S14 family	0.006	0.6128	0.6128
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.002	0.1167	0.0826
Loa Loa (eye worm)	cysteine protease	0.002	0.1167	0.0826
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0067	0.7005	0.8634
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.7362	0.119
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0067	0.7005	0.7005
Entamoeba histolytica	cysteine protease, putative	0.002	0.1167	0.2863
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0032	0.2633	0.2633
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.007	0.7362	1
Trichomonas vaginalis	conserved hypothetical protein	0.0043	0.4075	1
Trypanosoma cruzi	major cysteine proteinase, putative	0.0059	0.5967	0.7525
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Onchocerca volvulus		0.002	0.1167	1
Leishmania major	cathepsin L-like protease	0.0075	0.7929	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.007	0.7362	0.9161
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.3931	0.3931
Plasmodium vivax	vivapain-2	0.002	0.1167	0.1167
Toxoplasma gondii	aldehyde dehydrogenase	0.007	0.7362	0.7013
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.1167	0.2863
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Entamoeba histolytica	cysteine proteinase, putative	0.002	0.1167	0.2863
Echinococcus granulosus	ubiquitin specific protease 41	0.0043	0.4075	0.4075
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.1167	0.2863
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Brugia malayi	Cathepsin L-like precursor	0.002	0.1167	0.1167
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0067	0.7005	0.7005
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0013	0.0371	0.0371
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Onchocerca volvulus		0.002	0.1167	1
Entamoeba histolytica	cysteine proteinase, putative	0.002	0.1167	0.2863
Schistosoma mansoni	ubiquitin-specific peptidase 8 (C19 family)	0.0043	0.4075	0.4075
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.1167	0.2863
Echinococcus granulosus	cathepsin L cysteine proteinase	0.002	0.1167	0.1167
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.006	0.6128	0.4744
Brugia malayi	Cathepsin L-like precursor	0.002	0.1167	0.1167
Echinococcus multilocularis	ubiquitin carboxyl terminal hydrolase 8	0.0043	0.4075	0.4075
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.002	0.1167	0.1167
Leishmania major	cathepsin L-like protease	0.0075	0.7929	1
Echinococcus granulosus	cathepsin l1	0.0013	0.0371	0.0371
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0067	0.7005	0.7005
Entamoeba histolytica	hypothetical protein	0.0042	0.3931	0.9646
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.1167	0.2863
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.1167	0.2863
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0067	0.7005	0.7112
Onchocerca volvulus		0.002	0.1167	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.002	0.1167	0.1167
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Loa Loa (eye worm)	hypothetical protein	0.002	0.1167	0.0826
Echinococcus multilocularis	Peptidase C19, ubiquitin carboxyl terminal hydrolase 2	0.0043	0.4075	0.4075
Brugia malayi	Cathepsin L-like precursor	0.002	0.1167	0.1167
Giardia lamblia	Ubiquitin carboxyl-terminal hydrolase 4	0.0043	0.4075	0.5
Brugia malayi	Cathepsin L-like precursor	0.002	0.1167	0.1167
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0067	0.7005	0.7005
Onchocerca volvulus		0.002	0.1167	1
Brugia malayi	Cathepsin L-like precursor	0.002	0.1167	0.1167
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0032	0.2633	0.2633
Entamoeba histolytica	hypothetical protein	0.0042	0.3931	0.9646
Echinococcus multilocularis	ubiquitin specific protease 41	0.0043	0.4075	0.4075
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.7929	1
Toxoplasma gondii	hypothetical protein	0.0032	0.2633	0.1659
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Trypanosoma cruzi	ubiquitin carboxyl-terminal hydrolase, putative	0.0043	0.4075	0.514
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.002	0.1167	0.2863
Leishmania major	cathepsin L-like protease	0.0075	0.7929	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.1167	0.2863
Echinococcus granulosus	cathepsin l cysteine peptidase	0.002	0.1167	0.1167
Trypanosoma cruzi	cysteine peptidase, putative	0.002	0.1167	0.1472
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Brugia malayi	hypothetical protein	0.0042	0.3931	0.3931
Schistosoma mansoni	cathepsin F (C01 family)	0.002	0.1167	0.1167
Echinococcus multilocularis	cysteine protease	0.002	0.1167	0.1167
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.7362	0.119
Loa Loa (eye worm)	fibroinase	0.002	0.1167	0.0826
Brugia malayi	cathepsin L-like precursor	0.0013	0.0371	0.0371
Plasmodium falciparum	cysteine proteinase falcipain 3	0.002	0.1167	0.1167
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0013	0.0371	0.0911
Mycobacterium ulcerans	aldehyde dehydrogenase	0.007	0.7362	0.119
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.1167	0.2863
Onchocerca volvulus		0.002	0.1167	1
Brugia malayi	Ubiquitin carboxyl-terminal hydrolase family protein	0.0043	0.4075	0.4075
Entamoeba histolytica	cysteine proteinase, putative	0.0013	0.0371	0.0911
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Schistosoma mansoni	cathepsin F (C01 family)	0.002	0.1167	0.1167
Trichomonas vaginalis	Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase	0.0043	0.4075	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0068	0.7134	0.8997
Schistosoma mansoni	aldehyde dehydrogenase	0.007	0.7362	0.7362
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.7929	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.006	0.6128	0.6128
Echinococcus multilocularis	cathepsin L cysteine protease	0.002	0.1167	0.1167
Entamoeba histolytica	hypothetical protein	0.0042	0.3931	0.9646
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.002	0.1167	0.1167
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Trypanosoma brucei	ubiquitin carboxyl-terminal hydrolase, putative	0.0043	0.4075	0.514
Brugia malayi	Cathepsin L-like precursor	0.0013	0.0371	0.0371
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.002	0.1167	0.2863
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.007	0.7362	0.7362
Echinococcus granulosus	cathepsin l1	0.002	0.1167	0.1167
Brugia malayi	Cathepsin L-like precursor	0.002	0.1167	0.1167
Onchocerca volvulus	Cathepsin L homolog	0.002	0.1167	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0075	0.7929	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.002	0.1167	0.2863
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.002	0.1167	0.2863
Echinococcus multilocularis	cathepsin L cysteine protease	0.002	0.1167	0.1167
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.7929	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.002	0.1167	0.1167
Leishmania major	ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative	0.0043	0.4075	0.4301

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	= 30 %	Inhibition of EphB4 assessed as blockade of synthetic substrate phosphorylation at 10 uM by FRET assay	ChEMBL.	19788238

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: CHEMBL575954

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 1073329