TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 387.519 | Formula: C21H33N5O2
H donors: 0 H acceptors: 3 LogP: 3.96 Rotable bonds: 12
Rule of 5 violations (Lipinski): 1
SMILES: CCCCN(c1c(CC)nc2n1cc(cc2)C(=O)N(CCN(C)C)CC)C=O
InChi: 1S/C21H33N5O2/c1-6-9-12-25(16-27)20-18(7-2)22-19-11-10-17(15-26(19)20)21(28)24(8-3)14-13-23(4)5/h10-11,15-16H,6-9,12-14H2,1-5H3
InChiKey: VPRUBTIXCDOMSI-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
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0428	0.1149	0.1149
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Onchocerca volvulus		0.0428	0.1149	1
Echinococcus granulosus	tyrosine protein kinase Blk	0.0428	0.1149	0.1149
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0274	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0428	0.1149	0.1149
Onchocerca volvulus		0.0428	0.1149	1
Brugia malayi	protein-tyrosine kinase	0.0428	0.1149	0.1149
Brugia malayi	Protein kinase domain containing protein	0.0428	0.1149	0.1149
Echinococcus granulosus	c src tyrosine kinase	0.0428	0.1149	0.1149
Brugia malayi	SRC-1	0.0428	0.1149	0.1149
Trichomonas vaginalis	spcc417.12 protein, putative	0.0274	0	0.5
Echinococcus granulosus	tyrosine kinase	0.0428	0.1149	0.1149
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Echinococcus granulosus	acetylcholinesterase	0.162	1	1
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0428	0.1149	0.1149
Loa Loa (eye worm)	hypothetical protein	0.162	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0428	0.1149	0.1149
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Echinococcus granulosus	acetylcholinesterase	0.162	1	1
Echinococcus granulosus	tyrosine kinase	0.0428	0.1149	0.1149
Brugia malayi	hypothetical protein	0.0428	0.1149	0.1149
Schistosoma mansoni	tyrosine kinase	0.0428	0.1149	0.1149
Echinococcus granulosus	tyrosine protein kinase Srms	0.0428	0.1149	0.1149
Brugia malayi	amidase	0.1176	0.67	0.67
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0274	0	0.5
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase shark	0.0428	0.1149	0.1149
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Schistosoma mansoni	tyrosine kinase	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0428	0.1149	0.1149
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0428	0.1149	0.1149
Echinococcus granulosus	tyrosine protein kinase shark	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0428	0.1149	0.1149
Onchocerca volvulus		0.0428	0.1149	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0428	0.1149	0.1149
Loa Loa (eye worm)	hypothetical protein	0.1176	0.67	0.67
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0274	0	0.5
Echinococcus granulosus	carboxylesterase 5A	0.162	1	1
Echinococcus multilocularis	acetylcholinesterase	0.162	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Brugia malayi	Tyrosine-protein kinase abl-1	0.0428	0.1149	0.1149
Echinococcus multilocularis	acetylcholinesterase	0.162	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0428	0.1149	0.1149
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0428	0.1149	0.1149
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0428	0.1149	0.1149
Loa Loa (eye worm)	carboxylesterase	0.162	1	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0428	0.1149	0.1149
Brugia malayi	Protein kinase domain containing protein	0.0428	0.1149	0.1149
Loa Loa (eye worm)	hypothetical protein	0.162	1	1
Schistosoma mansoni	tyrosine kinase	0.0428	0.1149	0.1149
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.1176	0.67	0.67
Schistosoma mansoni	amidase	0.1176	0.67	0.67
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0274	0	0.5
Loa Loa (eye worm)	TK protein kinase	0.0428	0.1149	0.1149
Brugia malayi	Protein kinase domain containing protein	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0428	0.1149	0.1149
Mycobacterium ulcerans	carboxylesterase, LipT	0.0274	0	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0428	0.1149	0.1149
Loa Loa (eye worm)	TK/ABL protein kinase	0.0428	0.1149	0.1149
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0428	0.1149	0.1149
Echinococcus multilocularis	fatty acid amide hydrolase 1	0.1176	0.67	0.67
Loa Loa (eye worm)	hypothetical protein	0.0428	0.1149	0.1149
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0428	0.1149	0.1149
Loa Loa (eye worm)	TK/FER protein kinase	0.0428	0.1149	0.1149
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.162	1	1
Onchocerca volvulus		0.0428	0.1149	1
Loa Loa (eye worm)	SRC-1	0.0428	0.1149	0.1149
Echinococcus granulosus	fatty acid amide hydrolase 1	0.1176	0.67	0.67
Loa Loa (eye worm)	acetylcholinesterase 1	0.162	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0428	0.1149	0.1149
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0428	0.1149	0.1149
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0428	0.1149	0.1149
Schistosoma mansoni	tyrosine kinase	0.0428	0.1149	0.1149
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine kinase	0.0428	0.1149	0.1149
Schistosoma mansoni	tyrosine kinase	0.0428	0.1149	0.1149
Schistosoma mansoni	fatty-acid amide hydrolase	0.1176	0.67	0.67
Echinococcus granulosus	fatty acid amide hydrolase 1	0.1176	0.67	0.67
Onchocerca volvulus		0.0428	0.1149	1
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0428	0.1149	0.5
Echinococcus multilocularis	c src tyrosine kinase	0.0428	0.1149	0.1149
Brugia malayi	Carboxylesterase family protein	0.162	1	1
Echinococcus multilocularis	carboxylesterase 5A	0.162	1	1
Brugia malayi	Protein kinase domain containing protein	0.0428	0.1149	0.1149
Brugia malayi	SH2 domain containing protein	0.0428	0.1149	0.1149
Brugia malayi	SH2 domain containing protein	0.0428	0.1149	0.1149
Onchocerca volvulus		0.0428	0.1149	1
Brugia malayi	Protein kinase domain containing protein	0.0428	0.1149	0.1149
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0428	0.1149	0.1149
Schistosoma mansoni	tyrosine kinase	0.0428	0.1149	0.1149
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0428	0.1149	0.1149

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	25.929 uM	PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory)	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: CHEMBL2354361

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1753683