TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 340.376 | Formula: C18H20N4O3
H donors: 1 H acceptors: 2 LogP: 2.65 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)/N1CCC=N1
InChi: 1S/C18H20N4O3/c1-12-5-8-15(16(11-12)24-3)25-18-14(7-6-13(2)20-18)17(21-23)22-10-4-9-19-22/h5-9,11,23H,4,10H2,1-3H3/b21-17-
InChiKey: XMUILGMUZONOBS-FXBPSFAMSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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	conserved hypothetical protein	0.003	0.1547	0.3247
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.1547	0.3247
Echinococcus granulosus	caspase 8	0.003	0.1547	0.1547
Echinococcus multilocularis	caspase 2	0.003	0.1547	0.1547
Giardia lamblia	Protein LRP16	0.0062	0.4763	1
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.1547	0.3247
Echinococcus granulosus	H2A histone family member Y	0.0021	0.0546	0.0546
Trypanosoma cruzi	metacaspase, putative	0.003	0.1547	0.3247
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0053	0.3815	0.8008
Onchocerca volvulus		0.0021	0.0546	0.3533
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.003	0.1547	0.3247
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.1547	0.3247
Trichomonas vaginalis	ganglioside induced differentiation associated protein, putative	0.0062	0.4763	1
Schistosoma mansoni	subfamily C14A unassigned peptidase (C14 family)	0.003	0.1547	0.1547
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Leishmania major	cathepsin L-like protease	0.0058	0.4323	1
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.1547	0.3247
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Echinococcus multilocularis	H2A histone family, member Y	0.0021	0.0546	0.0546
Trichomonas vaginalis	ganglioside induced differentiation associated protein, putative	0.0062	0.4763	1
Toxoplasma gondii	macro domain-containing protein	0.0062	0.4763	1
Echinococcus granulosus	caspase 2	0.003	0.1547	0.1547
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.003	0.1547	0.3247
Trypanosoma cruzi	cysteine peptidase, putative	0.0058	0.4323	0.9076
Schistosoma mansoni	caspase-7 (C14 family)	0.003	0.1547	0.1547
Echinococcus granulosus	caspase	0.0114	1	1
Leishmania major	metacaspase, putative	0.003	0.1547	0.3578
Entamoeba histolytica	hypothetical protein, conserved	0.0062	0.4763	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.1547	0.3247
Trypanosoma cruzi	cysteine peptidase, putative	0.0058	0.4323	0.9076
Plasmodium falciparum	Appr-1-p processing domain protein	0.0062	0.4763	1
Mycobacterium tuberculosis	Possible lipoprotein LppD	0.0062	0.4763	1
Loa Loa (eye worm)	hypothetical protein	0.003	0.1547	0.3247
Echinococcus multilocularis	caspase 3, apoptosis cysteine peptidase	0.0114	1	1
Brugia malayi	Appr-1-p processing enzyme family protein	0.0062	0.4763	1
Echinococcus granulosus	caspase 3	0.0084	0.6915	0.6915
Brugia malayi	Cell death protein 3 precursor	0.003	0.1547	0.3247
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.1547	0.3247
Toxoplasma gondii	ICE family protease (caspase) p20 domain-containing protein	0.003	0.1547	0.3247
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0546	0.1147
Trypanosoma cruzi	major cysteine proteinase, putative	0.0046	0.3069	0.6442
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.1547	0.3247
Echinococcus multilocularis	caspase 3	0.0084	0.6915	0.6915
Echinococcus multilocularis	MACRO domain containing protein 2	0.0062	0.4763	0.4763
Trichomonas vaginalis	ganglioside induced differentiation associated protein, putative	0.0021	0.0546	0.1147
Schistosoma mansoni	caspase-7 (C14 family)	0.0114	1	1
Leishmania major	cathepsin L-like protease	0.0058	0.4323	1
Plasmodium vivax	metacaspase 1, putative	0.003	0.1547	0.3247
Trypanosoma cruzi	metacaspase 5, putative	0.003	0.1547	0.3247
Echinococcus granulosus	MACRO domain containing protein 2	0.0062	0.4763	0.4763
Trypanosoma cruzi	metacaspase, putative	0.003	0.1547	0.3247
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.1547	0.3247
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.1547	0.3247
Plasmodium falciparum	metacaspase 1	0.003	0.1547	0.3247
Trypanosoma cruzi	Macro domain containing protein, putative	0.0062	0.4763	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Onchocerca volvulus	Cell death protein 3 homolog	0.003	0.1547	1
Trypanosoma cruzi	metacaspase, putative	0.003	0.1547	0.3247
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.1547	0.3247
Plasmodium falciparum	metacaspase-like protein	0.003	0.1547	0.3247
Plasmodium vivax	hypothetical protein, conserved	0.003	0.1547	0.3247
Trypanosoma cruzi	metacaspase, putative	0.003	0.1547	0.3247
Trypanosoma brucei	Macro domain containing protein, putative	0.0062	0.4763	1
Entamoeba histolytica	hypothetical protein, conserved	0.0062	0.4763	1
Trypanosoma cruzi	Macro domain containing protein, putative	0.0062	0.4763	1
Entamoeba histolytica	hypothetical protein, conserved	0.0062	0.4763	1
Trichomonas vaginalis	conserved hypothetical protein	0.003	0.1547	0.3247
Leishmania major	cathepsin L-like protease	0.0058	0.4323	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Plasmodium vivax	hypothetical protein, conserved	0.0062	0.4763	1
Schistosoma mansoni	hypothetical protein	0.0062	0.4763	0.4763
Mycobacterium ulcerans	lipoprotein LppD	0.0062	0.4763	0.5
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.1547	0.3247
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0546	0.1147
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.1547	0.3247
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.1547	0.3247
Echinococcus multilocularis	caspase	0.0114	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0058	0.4323	0.9076
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Trichomonas vaginalis	conserved hypothetical protein	0.0021	0.0546	0.1147
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Echinococcus multilocularis	caspase 8	0.003	0.1547	0.1547
Trypanosoma cruzi	metacaspase 5, putative	0.003	0.1547	0.3247
Schistosoma mansoni	caspase-3 (C14 family)	0.0114	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0058	0.4323	0.9076
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0021	0.0546	0.1147
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Echinococcus multilocularis	MACRO domain containing protein 2	0.0062	0.4763	0.4763
Brugia malayi	mucosa associated lymphoid tissue lymphoma translocation protein 1	0.003	0.1547	0.3247
Loa Loa (eye worm)	hypothetical protein	0.0062	0.4763	1
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0021	0.0546	0.1147
Echinococcus granulosus	MACRO domain containing protein 2	0.0062	0.4763	0.4763
Schistosoma mansoni	hypothetical protein	0.0062	0.4763	0.4763
Trichomonas vaginalis	Clan CD, family C14, metacaspase-like cysteine peptidase	0.003	0.1547	0.3247
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0058	0.4323	0.8631
Trichomonas vaginalis	ganglioside induced differentiation associated protein, putative	0.0062	0.4763	1
Toxoplasma gondii	hypothetical protein	0.0021	0.0546	0.1147

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 13 %	DNDI: Inhibition of Human African Trypanosomiasis, SBRI 427, in vitro at 2 ug.mL-1	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

ChEMBL: CHEMBL1858595

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 1057786