TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 421.451 | Formula: C18H27N7O5
H donors: 4 H acceptors: 6 LogP: -1.21 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCNC(=O)[C@H]1OC([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCCN1CCOCC1
InChi: 1S/C18H27N7O5/c1-2-19-17(28)14-12(26)13(27)18(30-14)25-10-23-11-15(21-9-22-16(11)25)20-3-4-24-5-7-29-8-6-24/h9-10,12-14,18,26-27H,2-8H2,1H3,(H,19,28)(H,20,21,22)/t12-,13+,14-,18?/m0/s1
InChiKey: VCLULSDZDBVIMM-CDJKEZFESA-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
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0124	0.1031
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0124	0.0555
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0074	0.0369	0.1648
Schistosoma mansoni	ap endonuclease	0.0019	0.0059	0.0264
Schistosoma mansoni	hypothetical protein	0.0176	0.0937	0.4189
Schistosoma mansoni	hypothetical protein	0.0018	0.0056	0.0251
Brugia malayi	Cytochrome P450 family protein	0.0077	0.0385	0.3386
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0059	0.5
Entamoeba histolytica	hypothetical protein	0.0036	0.0155	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0155	1
Echinococcus granulosus	dnaJ subfamily B	0.0409	0.2237	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0018	0.0056	0.0419
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0114	0.0943
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0059	0.0003
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.0576	0.2573
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.001	0.0044
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0031	0.0124	0.0082
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0059	1
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0111	0.0576	0.2573
Schistosoma mansoni	hypothetical protein	0.0176	0.0937	0.4189
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0016	0.0042	0.0188
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0036	0.0155	0.0693
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0031	0.0124	0.0555
Schistosoma mansoni	cpg binding protein	0.003	0.0124	0.0552
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.001	0.0044
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0074	0.0369	0.1648
Echinococcus granulosus	geminin	0.0176	0.0937	0.4189
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0059	0.0264
Brugia malayi	Melibiase family protein	0.0074	0.0369	0.3238
Schistosoma mansoni	cytochrome P450	0.0018	0.0056	0.0251
Entamoeba histolytica	hypothetical protein	0.0036	0.0155	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0029	0.0115	0.0512
Brugia malayi	Pre-SET motif family protein	0.0031	0.0124	0.1036
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0114	0.0948
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0209	0.1119	1
Echinococcus granulosus	histone lysine methyltransferase setb	0.0031	0.0124	0.0555
Schistosoma mansoni	cpg binding protein	0.0029	0.0114	0.0511
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0059	0.0003
Onchocerca volvulus		0.0151	0.0798	0.5862
Schistosoma mansoni	hypothetical protein	0.0036	0.0155	0.0693
Brugia malayi	hypothetical protein	0.0133	0.0698	0.6202
Echinococcus multilocularis	dnaJ subfamily B	0.0409	0.2237	1
Onchocerca volvulus		0.0031	0.0124	0.0084
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0059	0.5
Toxoplasma gondii	exonuclease III APE	0.0019	0.0059	0.0017
Schistosoma mansoni	ap endonuclease	0.0019	0.0059	0.0264
Trichomonas vaginalis	set domain proteins, putative	0.0238	0.128	1
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0369	0.3234
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0059	0.5
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0059	0.5
Loa Loa (eye worm)	cytochrome P450 family protein	0.0077	0.0385	0.3383
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0059	0.0451
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0111	0.0576	0.2573
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0059	0.0264
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0111	0.0576	0.2573
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.0576	0.2573
Loa Loa (eye worm)	cytochrome P450	0.0018	0.0056	0.0419
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0059	0.0445
Mycobacterium tuberculosis	Pantoate--beta-alanine ligase PanC (pantothenate synthetase) (pantoate activating enzyme)	0.1801	1	1
Schistosoma mansoni	cpg binding protein	0.003	0.0124	0.0552
Onchocerca volvulus		0.0238	0.128	1
Brugia malayi	cytochrome P450	0.0018	0.0056	0.0424
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0036	0.0155	0.0693
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0124	0.0555
Loa Loa (eye worm)	hypothetical protein	0.0133	0.0698	0.6199
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0059	1
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.0576	0.2573
Onchocerca volvulus	Huntingtin homolog	0.0133	0.0698	0.5005
Toxoplasma gondii	cytochrome p450 superfamily protein	0.0018	0.0056	0.0014
Echinococcus granulosus	cpg binding protein	0.003	0.0124	0.0552
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0031	0.0124	0.0555
Onchocerca volvulus	Huntingtin homolog	0.0133	0.0698	0.5005
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0059	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0059	1
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0031	0.0124	0.0555
Echinococcus multilocularis	geminin	0.0176	0.0937	0.4189
Schistosoma mansoni	transcription factor LCR-F1	0.0036	0.0155	0.0693
Loa Loa (eye worm)	hypothetical protein	0.0151	0.0798	0.71
Toxoplasma gondii	melibiase subfamily protein	0.0111	0.0576	0.0536
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0111	0.0576	0.2573
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0074	0.0369	0.2535
Loa Loa (eye worm)	cytochrome P450 family protein	0.0018	0.0056	0.0419
Brugia malayi	Pre-SET motif family protein	0.0209	0.1119	1
Brugia malayi	hypothetical protein	0.0151	0.0798	0.7102
Brugia malayi	hypothetical protein	0.0036	0.0155	0.1315
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0056	0.0424
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0062	0.03	0.1342
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0056	0.0424
Echinococcus multilocularis	cpg binding protein	0.003	0.0124	0.0552
Plasmodium vivax	SET domain protein, putative	0.0031	0.0124	1
Entamoeba histolytica	hypothetical protein	0.0036	0.0155	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0056	0.0264	0.0223
Echinococcus granulosus	cytochrome P450 2K1	0.0018	0.0056	0.0251
Loa Loa (eye worm)	hypothetical protein	0.0133	0.0698	0.6199
Schistosoma mansoni	hypothetical protein	0.0409	0.2237	1
Echinococcus multilocularis		0.0018	0.0056	0.0251
Toxoplasma gondii	pantoate-beta-alanine ligase	0.1801	1	1
Loa Loa (eye worm)	CYP4Cod1	0.0018	0.0056	0.0419
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0031	0.0124	0.0555
Mycobacterium ulcerans	pantoate--beta-alanine ligase	0.1801	1	1
Brugia malayi	Cytochrome P450 family protein	0.0018	0.0056	0.0424

Activities

No activities found for this compound.

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: CHEMBL609527

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 1104217