TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 427.517 | Formula: C22H25N3O4S
H donors: 0 H acceptors: 2 LogP: 3.82 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cccc2c1nc(s2)N(C(=O)c1ccc2c(c1)OCCO2)CCN(C)C
InChi: 1S/C22H25N3O4S/c1-4-27-17-6-5-7-19-20(17)23-22(30-19)25(11-10-24(2)3)21(26)15-8-9-16-18(14-15)29-13-12-28-16/h5-9,14H,4,10-13H2,1-3H3
InChiKey: GUEJZPIBPZKHNG-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
Trichomonas vaginalis	Phospholipase C precursor, putative	0.0004	0.0053	0.0199
Trichomonas vaginalis	helicase, putative	0.0007	0.0525	0.1969
Trichomonas vaginalis	type II inositol 5-phosphatase, putative	0.0004	0.0053	0.0199
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	0.1969
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.2667	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0009	0.0939	0.1916
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.2667	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	0.1969
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.2667	0.5651
Schistosoma mansoni	cpg binding protein	0.003	0.4678	0.465
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	0.1969
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.2667	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.2667	0.6023
Trichomonas vaginalis	ocrl type II inositol 5-phosphatase, putative	0.0004	0.0053	0.0199
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	0.1969
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	0.1969
Echinococcus multilocularis	cpg binding protein	0.003	0.4678	1
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.4393	1
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.2667	0.5
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.0007	0.0634	0.1257
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.2667	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.2667	0.6023
Echinococcus granulosus	cpg binding protein	0.003	0.4678	1
Trichomonas vaginalis	skeletal muscle/kidney enriched inositol 5-phosphatase, putative	0.0004	0.0053	0.0199
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.2667	1
Echinococcus granulosus	mixed lineage leukemia protein mll	0.0007	0.0634	0.1257
Onchocerca volvulus		0.0029	0.4393	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	0.1969
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0525	0.1969
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.2667	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.2667	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	0.1969
Brugia malayi	CXXC zinc finger family protein	0.0029	0.4393	1
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.2667	1
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.2667	0.5651
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.2667	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.2667	0.5
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0009	0.0939	0.1916
Trichomonas vaginalis	sphingomyelinase C 2 precursor, putative	0.0004	0.0053	0.0199
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.0007	0.0634	0.1257
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.2667	1
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0053	0.0199
Echinococcus multilocularis	mixed lineage leukemia protein mll	0.0007	0.0634	0.1257
Loa Loa (eye worm)	histone methyltransferase	0.0009	0.0939	0.2042
Schistosoma mansoni	ap endonuclease	0.0019	0.2667	0.2628
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.8867	1
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	0.1969
Schistosoma mansoni	ap endonuclease	0.0019	0.2667	0.2628
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	0.1969
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	0.1969
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0007	0.0634	0.0584
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	0.1969
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	0.1969
Trichomonas vaginalis	conserved hypothetical protein	0.0007	0.0525	0.1969
Schistosoma mansoni	cpg binding protein	0.003	0.4678	0.465
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.2667	1
Brugia malayi	F/Y-rich N-terminus family protein	0.0009	0.092	0.1996
Trichomonas vaginalis	chromodomain-helicase-DNA-binding protein, putative	0.0007	0.0525	0.1969
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0053	0.0199
Trichomonas vaginalis	type IV inositol 5-phosphatase, putative	0.0004	0.0053	0.0199
Toxoplasma gondii	exonuclease III APE	0.0019	0.2667	0.2966
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	0.1969
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0004	0.0109	0.0056
Trichomonas vaginalis	carbon catabolite repressor protein, putative	0.0004	0.0053	0.0199
Schistosoma mansoni	cpg binding protein	0.0029	0.4393	0.4363
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.2667	1
Trichomonas vaginalis	chromodomain helicase DNA binding protein, putative	0.0007	0.0525	0.1969

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: CHEMBL1906730

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 1553990