TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 434.557 | Formula: C23H26N6OS
H donors: 1 H acceptors: 2 LogP: 2.38 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: S=C(N1Cc2cnnn2c2c(C1)cc(cc2)N1CCOCC1)NCCc1ccccc1
InChi: 1S/C23H26N6OS/c31-23(24-9-8-18-4-2-1-3-5-18)28-16-19-14-20(27-10-12-30-13-11-27)6-7-22(19)29-21(17-28)15-25-26-29/h1-7,14-15H,8-13,16-17H2,(H,24,31)
InChiKey: YVRKFZCTIWDDNZ-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
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0119	0	0.5
Brugia malayi	Trypsin family protein	0.0206	0.0543	0.0543
Onchocerca volvulus		0.0206	0.0543	0.0736
Onchocerca volvulus		0.0256	0.0857	0.1161
Brugia malayi	Trypsin family protein	0.0206	0.0543	0.0543
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Mycobacterium ulcerans	NADH dehydrogenase I subunit F	0.1723	1	1
Echinococcus granulosus	NADH dehydrogenase ubiquinone flavoprotein 1	0.1723	1	1
Schistosoma mansoni	hypothetical protein	0.0206	0.0543	0.0543
Echinococcus multilocularis	glycoprotein Antigen 5	0.0206	0.0543	0.0543
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.1302	0.7378	1
Echinococcus granulosus	Mastin	0.0206	0.0543	0.0543
Toxoplasma gondii	kringle domain-containing protein	0.1302	0.7378	1
Trypanosoma cruzi	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.1723	1	1
Brugia malayi	Chymotrypsin-like protease CTRL-1 precursor	0.0206	0.0543	0.0543
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0206	0.0543	0.0543
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Loa Loa (eye worm)	trypsin family protein	0.0206	0.0543	0.0543
Onchocerca volvulus		0.0206	0.0543	0.0736
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0462	0.214	0.214
Echinococcus granulosus	glycoprotein Antigen 5	0.0206	0.0543	0.0543
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0384	0.1654	0.1654
Plasmodium falciparum	cysteine repeat modular protein 1	0.1302	0.7378	1
Schistosoma mansoni	NADH-ubiquinone oxidoreductase	0.1723	1	1
Echinococcus multilocularis	enteropeptidase	0.0206	0.0543	0.0543
Trypanosoma brucei	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial, putative	0.1723	1	1
Loa Loa (eye worm)	hypothetical protein	0.0462	0.214	0.214
Leishmania major	hypothetical protein, conserved	0.1302	0.7378	0.7378
Onchocerca volvulus		0.1302	0.7378	1
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0206	0.0543	0.0543
Echinococcus granulosus	tissue type plasminogen activator	0.1302	0.7378	0.7378
Schistosoma mansoni	hypothetical protein	0.0206	0.0543	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0462	0.214	0.214
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0119	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0543	0.0543
Mycobacterium leprae	Polyketide synthase Pks13	0.0119	0	0.5
Mycobacterium leprae	conserved hypothetical protein	0.0119	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Echinococcus multilocularis	tissue type plasminogen activator	0.1302	0.7378	0.7378
Chlamydia trachomatis	acyl carrier protein	0.0119	0	0.5
Trypanosoma cruzi	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.1723	1	1
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0543	0.0543
Echinococcus multilocularis	NADH dehydrogenase (ubiquinone) flavoprotein 1	0.1723	1	1
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0543	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0543	0.0543
Brugia malayi	Trypsin family protein	0.0206	0.0543	0.0543
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0119	0	0.5
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0206	0.0543	0.0543
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Trichomonas vaginalis	NADH-ubiquinone oxidoreductase flavoprotein, putative	0.1723	1	0.5
Echinococcus multilocularis	transmembrane protease serine 3	0.0206	0.0543	0.0543
Trypanosoma cruzi	hypothetical protein, conserved	0.1302	0.7378	0.7378
Brugia malayi	Kringle domain containing protein	0.1302	0.7378	0.7378
Onchocerca volvulus	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial homolog	0.0923	0.5017	0.6799
Leishmania major	NADH-ubiquinone oxidoreductase, mitochondrial, putative	0.1723	1	1
Loa Loa (eye worm)	hypothetical protein	0.1302	0.7378	0.7378
Trichomonas vaginalis	NADH-ubiquinone oxidoreductase flavoprotein, putative	0.1723	1	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0206	0.0543	0.0543
Mycobacterium tuberculosis	Probable NADH dehydrogenase I (chain F) NuoF (NADH-ubiquinone oxidoreductase chain F)	0.1723	1	1
Onchocerca volvulus		0.0206	0.0543	0.0736
Treponema pallidum	nitrogen fixation protein (rnfC)	0.0384	0.1654	1
Onchocerca volvulus		0.0206	0.0543	0.0736
Loa Loa (eye worm)	TK/ROR protein kinase	0.1302	0.7378	0.7378
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0206	0.0543	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0206	0.0543	0.0543
Onchocerca volvulus		0.0206	0.0543	0.0736
Mycobacterium ulcerans	membrane protein ComEA	0.0384	0.1654	0.1654
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0119	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Brugia malayi	Trypsin family protein	0.0462	0.214	0.214
Echinococcus multilocularis	Mastin	0.0206	0.0543	0.0543
Echinococcus granulosus	transmembrane protease serine 3	0.0206	0.0543	0.0543
Schistosoma mansoni	hypothetical protein	0.1302	0.7378	0.7378
Mycobacterium leprae	Probable fatty-acid-CoA ligase FadD9 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0119	0	0.5
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Brugia malayi	Trypsin-like protease protein 5	0.0206	0.0543	0.0543
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0206	0.0543	0.0543
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0462	0.214	0.214
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0119	0	0.5
Wolbachia endosymbiont of Brugia malayi	NADH dehydrogenase I subunit F	0.1723	1	1
Mycobacterium ulcerans	hypothetical protein	0.0206	0.0543	0.0543
Onchocerca volvulus		0.0462	0.214	0.29
Mycobacterium leprae	Probable fatty-acid-CoA synthetase FadD22 (fatty-acid-CoA ligase) (fatty-acid-CoA synthase)	0.0119	0	0.5
Trypanosoma brucei	NADH dehydrogenase [ubiquinone] flavoprotein 1, mitochondrial	0.1723	1	1
Echinococcus granulosus	enteropeptidase	0.0206	0.0543	0.0543
Loa Loa (eye worm)	NADH-ubiquinone oxidoreductase 51 kDa subunit	0.1723	1	1
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0206	0.0543	0.0543
Brugia malayi	hypothetical protein	0.0206	0.0543	0.0543
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0119	0	0.5
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0119	0	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0206	0.0543	0.0543
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0206	0.0543	0.0543
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0206	0.0543	0.0543
Schistosoma mansoni	cercarial elastase (S01 family)	0.0206	0.0543	0.0543
Brugia malayi	Protein kinase domain containing protein	0.1302	0.7378	0.7378
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0119	0	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0119	0	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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: CHEMBL1886810

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1586864