TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 455.508 | Formula: C26H25N5O3
H donors: 1 H acceptors: 5 LogP: 3.37 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)/C=C/1\C2CC=CCC2C(=O)N1Cc1ccc(cc1)c1ccccc1c1nn[nH]n1
InChi: 1S/C26H25N5O3/c1-2-34-24(32)15-23-20-8-4-6-10-22(20)26(33)31(23)16-17-11-13-18(14-12-17)19-7-3-5-9-21(19)25-27-29-30-28-25/h3-7,9,11-15,20,22H,2,8,10,16H2,1H3,(H,27,28,29,30)/b23-15+
InChiKey: KAPPETJSQKFLTM-HZHRSRAPSA-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
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0095	0.2682	0.4915
Plasmodium falciparum	importin beta, putative	0.0028	0.0276	0.0993
Trypanosoma cruzi	metacaspase 5, putative	0.0095	0.2682	0.4925
Entamoeba histolytica	hypothetical protein, conserved	0.0172	0.5447	1
Entamoeba histolytica	hypothetical protein	0.0023	0.0086	0.0138
Trypanosoma brucei	DNA repair and recombination helicase protein PIF7	0.0172	0.5447	1
Trypanosoma cruzi	metacaspase, putative	0.0095	0.2682	0.4925
Plasmodium vivax	metacaspase 1, putative	0.0095	0.2682	1
Trypanosoma brucei	metacaspase MCA3	0.0095	0.2682	0.4925
Plasmodium falciparum	metacaspase 1	0.0095	0.2682	1
Brugia malayi	Cytochrome P450 family protein	0.0032	0.0417	0.0712
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.148	1
Entamoeba histolytica	DNA repair and recombination protein, putative	0.0172	0.5447	1
Trichomonas vaginalis	importin beta-1, putative	0.0023	0.0086	0.0138
Trichomonas vaginalis	conserved hypothetical protein	0.0095	0.2682	0.4915
Leishmania major	importin beta-1 subunit, putative	0.0023	0.0086	0.0158
Schistosoma mansoni	importin beta-1	0.0028	0.0276	0.0276
Echinococcus multilocularis	importin subunit beta 1	0.0028	0.0276	0.0276
Echinococcus multilocularis	caspase 8	0.0095	0.2682	0.2682
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.0095	0.2682	0.2682
Brugia malayi	hypothetical protein	0.0089	0.2448	0.4178
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0095	0.2682	0.4915
Echinococcus granulosus	importin subunit beta 1	0.0028	0.0276	0.0276
Echinococcus granulosus	ATP dependent DNA helicase PIF1	0.0172	0.5447	0.5447
Schistosoma mansoni	single-minded	0.0052	0.1149	0.1149
Echinococcus granulosus	caspase 2	0.0184	0.586	0.586
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0021	0.0011	0.0018
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0062	0.148	0.148
Trypanosoma brucei	metacaspase	0.0095	0.2682	0.4925
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.0095	0.2682	0.4578
Schistosoma mansoni	caspase-7 (C14 family)	0.0184	0.586	0.586
Schistosoma mansoni	caspase-7 (C14 family)	0.0252	0.8291	0.8291
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0021	0.0011	0.0011
Echinococcus multilocularis	family C2 unassigned peptidase (C02 family)	0.0056	0.1291	0.1291
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0276	0.0507
Onchocerca volvulus		0.0039	0.0661	0.0347
Loa Loa (eye worm)	hypothetical protein	0.004	0.0694	0.0694
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0021	0.0011	0.004
Echinococcus multilocularis	caspase 2	0.0184	0.586	0.586
Echinococcus multilocularis	calpain A	0.0056	0.1291	0.1291
Loa Loa (eye worm)	cytochrome P450 family protein	0.0032	0.0417	0.0417
Trypanosoma cruzi	metacaspase, putative	0.0095	0.2682	0.4925
Echinococcus granulosus	calpain A	0.0056	0.1291	0.1291
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0162	0.5084	0.5084
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.148	0.148
Plasmodium vivax	importin-beta 2, putative	0.0028	0.0276	0.1029
Echinococcus multilocularis	transfer RNA-Lys	0.0039	0.0661	0.0661
Loa Loa (eye worm)	calpain family protein 1	0.0054	0.1203	0.1203
Schistosoma mansoni	ran	0.0021	0.0011	0.0011
Trichomonas vaginalis	conserved hypothetical protein	0.0095	0.2682	0.4915
Echinococcus granulosus	caspase 3	0.0156	0.4879	0.4879
Loa Loa (eye worm)	hypothetical protein	0.0176	0.5572	0.5572
Trypanosoma cruzi	metacaspase, putative	0.0095	0.2682	0.4925
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0095	0.2682	0.4915
Loa Loa (eye worm)	hypothetical protein	0.0089	0.2448	0.2448
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF6, putative	0.0172	0.5447	1
Trichomonas vaginalis	conserved hypothetical protein	0.0095	0.2682	0.4915
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0095	0.2682	1
Leishmania major	GTP-binding protein, putative	0.0021	0.0011	0.002
Schistosoma mansoni	ran	0.0021	0.0011	0.0011
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0086	0.0138
Trichomonas vaginalis	conserved hypothetical protein	0.0172	0.5447	1
Trypanosoma brucei	metacaspase MCA2	0.0095	0.2682	0.4925
Echinococcus granulosus	family C2 unassigned peptidase C02 family	0.0056	0.1291	0.1291
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0056	0.1291	0.1291
Brugia malayi	calpain family protein 1	0.0054	0.1203	0.2054
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0172	0.5447	1
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0023	0.0086	0.0158
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0057	0.1331	0.1331
Brugia malayi	hypothetical protein	0.0176	0.5572	0.951
Loa Loa (eye worm)	calpain family protein 1	0.004	0.0694	0.0694
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0062	0.148	0.148
Brugia malayi	bHLH-PAS transcription factor	0.0039	0.0661	0.1128
Schistosoma mansoni	aryl hydrocarbon receptor	0.0052	0.1149	0.1149
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0095	0.2682	1
Trichomonas vaginalis	conserved hypothetical protein	0.0095	0.2682	0.4915
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0095	0.2682	0.4915
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0011	0.002
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0089	0.2448	0.2448
Trypanosoma brucei	metacaspase 5, putative	0.0095	0.2682	0.4925
Echinococcus multilocularis	snurportin 1	0.0299	1	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0056	0.1291	0.1291
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0062	0.148	0.5
Schistosoma mansoni	hypothetical protein	0.0299	1	1
Echinococcus multilocularis	calpain family protein 1, d	0.004	0.0694	0.0694
Plasmodium vivax	hypothetical protein, conserved	0.0095	0.2682	1
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0021	0.0011	0.002
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0252	0.8291	0.8291
Echinococcus granulosus	caspase 3 apoptosis cysteine peptidase	0.0252	0.8291	0.8291
Leishmania major	metacaspase, putative	0.0095	0.2682	0.4925
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0984	0.0984
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0062	0.148	0.2526
Plasmodium falciparum	metacaspase-like protein	0.0095	0.2682	1
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0023	0.0086	0.0138
Loa Loa (eye worm)	hypothetical protein	0.0184	0.586	0.586
Echinococcus granulosus	single minded 2	0.0039	0.0661	0.0661
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0095	0.2682	0.4915
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0095	0.2682	0.4915
Trichomonas vaginalis	conserved hypothetical protein	0.0095	0.2682	0.4915
Loa Loa (eye worm)	hypothetical protein	0.0054	0.1203	0.1203
Schistosoma mansoni	hypothetical protein	0.0172	0.5447	0.5447
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0172	0.5447	1
Loa Loa (eye worm)	hypothetical protein	0.0095	0.2682	0.2682
Onchocerca volvulus	Cell death protein 3 homolog	0.0184	0.586	1
Onchocerca volvulus		0.0089	0.2448	0.3665
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0062	0.148	0.2718
Echinococcus granulosus	caspase	0.0252	0.8291	0.8291
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0021	0.0011	0.0011
Brugia malayi	hypoxia-induced factor 1	0.0162	0.5084	0.8677
Giardia lamblia	Rrm3p helicase	0.0172	0.5447	1
Schistosoma mansoni	family C2 unassigned peptidase (C02 family)	0.0054	0.1203	0.1203
Trypanosoma brucei	importin beta-1 subunit, putative	0.0028	0.0276	0.0507
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0021	0.0011	0.0011
Brugia malayi	Importin beta-1 subunit	0.0028	0.0276	0.0471
Schistosoma mansoni	hypothetical protein	0.0089	0.2448	0.2448
Brugia malayi	Cell death protein 3 precursor	0.0184	0.586	1
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0475	0.0475
Trypanosoma cruzi	metacaspase, putative	0.0095	0.2682	0.4925
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0095	0.2682	0.4915
Brugia malayi	PAS domain containing protein	0.0052	0.1149	0.1961
Echinococcus multilocularis	ATP dependent DNA helicase PIF1	0.0172	0.5447	0.5447
Trypanosoma cruzi	DNA repair and recombination helicase protein PIF7, putative	0.0172	0.5447	1
Echinococcus multilocularis	caspase	0.0252	0.8291	0.8291
Brugia malayi	calpain family protein 1	0.0054	0.1203	0.2054
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0021	0.0011	0.002
Schistosoma mansoni	caspase-3 (C14 family)	0.0252	0.8291	0.8291
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0095	0.2682	0.4915
Echinococcus multilocularis	caspase 3	0.0156	0.4879	0.4879
Trichomonas vaginalis	conserved hypothetical protein	0.0095	0.2682	0.4915
Trypanosoma cruzi	metacaspase 5, putative	0.0095	0.2682	0.4925
Brugia malayi	RNA, U transporter 1	0.008	0.2129	0.3633
Echinococcus granulosus	caspase 8	0.0095	0.2682	0.2682
Loa Loa (eye worm)	hypothetical protein	0.0028	0.0276	0.0276
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.0095	0.2682	1
Trypanosoma brucei	Metacaspase-4	0.0095	0.2682	0.4925
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0299	1	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0028	0.0276	0.0993
Trypanosoma brucei	DNA repair and recombination helicase protein PIF6	0.0172	0.5447	1
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0062	0.148	1
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.0095	0.2682	0.4915
Leishmania major	PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative	0.0172	0.5447	1
Echinococcus granulosus	apoptotic protease activating factor 1	0.0089	0.2448	0.2448

Activities

Activity type	Activity value	Assay description	Source	Reference
pA2 (functional)	= 7.5	Tested for inhibitory activity against angiotensin II induced contraction in rabbit aortic rings	ChEMBL.	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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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Detailed information for compound 213492