TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.475 | Formula: C23H26N4O7
H donors: 2 H acceptors: 4 LogP: 1.1 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: COCCN(c1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1)C(=O)COC(=O)c1cc(oc1C)C
InChi: 1S/C23H26N4O7/c1-14-11-17(15(2)34-14)22(30)33-13-18(28)26(9-10-32-3)19-20(24)27(23(31)25-21(19)29)12-16-7-5-4-6-8-16/h4-8,11H,9-10,12-13,24H2,1-3H3,(H,25,29,31)
InChiKey: BCEOFMIVKJXXFS-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
Schistosoma mansoni	tyrosine kinase	0.0068	0.0119	0.0119
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0121	0.4805	0.4742
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0106	0.3456	0.3377
Schistosoma mansoni	tyrosine kinase	0.0068	0.0119	0.0119
Onchocerca volvulus		0.0068	0.0119	0.5
Echinococcus granulosus	c src tyrosine kinase	0.0121	0.4805	0.4742
Loa Loa (eye worm)	TK protein kinase	0.0073	0.051	0.0395
Entamoeba histolytica	protein kinase, putative	0.0073	0.051	1
Echinococcus multilocularis	c src tyrosine kinase	0.0121	0.4805	0.4742
Onchocerca volvulus		0.0068	0.0119	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0121	0.4805	0.4742
Brugia malayi	Variant SH3 domain containing protein	0.0106	0.3456	0.3377
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0121	0.4805	0.4742
Echinococcus granulosus	tyrosine kinase	0.0126	0.5315	0.5258
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0106	0.3456	0.3377
Echinococcus granulosus	growth factor receptor bound protein 2	0.0106	0.3456	0.3377
Echinococcus granulosus	tyrosine protein kinase HCK	0.0073	0.051	0.0395
Loa Loa (eye worm)	TK protein kinase	0.0126	0.5315	0.5258
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0126	0.5315	0.5258
Echinococcus granulosus	tyrosine protein kinase Blk	0.0126	0.5315	0.5258
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0111	0.3966	0.3893
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0126	0.5315	0.5258
Loa Loa (eye worm)	hypothetical protein	0.0106	0.3456	0.3377
Echinococcus granulosus	NCK adaptor protein	0.0106	0.3456	0.3377
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0121	0.4805	0.4742
Schistosoma mansoni	nck2/grb4	0.0106	0.3456	0.3456
Echinococcus multilocularis	NCK adaptor protein	0.0106	0.3456	0.3377
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0073	0.051	0.0395
Brugia malayi	protein-tyrosine kinase	0.0126	0.5315	0.5258
Onchocerca volvulus		0.0068	0.0119	0.5
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0126	0.5315	0.5258
Schistosoma mansoni	growth factor receptor-bound protein	0.0106	0.3456	0.3456
Brugia malayi	Sex muscle abnormal protein 5	0.0106	0.3456	0.3377
Brugia malayi	Variant SH3 domain containing protein	0.0106	0.3456	0.3377
Schistosoma mansoni	growth factor receptor-bound protein	0.0106	0.3456	0.3456
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0106	0.3456	0.3456
Onchocerca volvulus		0.0068	0.0119	0.5
Schistosoma mansoni	tyrosine kinase	0.0121	0.4805	0.4805
Onchocerca volvulus		0.0068	0.0119	0.5
Schistosoma mansoni	tyrosine kinase	0.0121	0.4805	0.4805
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0106	0.3456	0.3377
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0121	0.4805	0.4805
Schistosoma mansoni	adapter molecule crk	0.0106	0.3456	0.3456
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0126	0.5315	0.5258
Onchocerca volvulus		0.0068	0.0119	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0111	0.3966	0.3893

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	14.7157 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1515604

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1397556