TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 451.025 | Formula: C22H31ClN4O2S
H donors: 1 H acceptors: 3 LogP: 3.73 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC(Cn1c(CNC(=O)C2CCOC(C2)(C)C)nnc1SCc1ccccc1Cl)C
InChi: 1S/C22H31ClN4O2S/c1-15(2)13-27-19(12-24-20(28)16-9-10-29-22(3,4)11-16)25-26-21(27)30-14-17-7-5-6-8-18(17)23/h5-8,15-16H,9-14H2,1-4H3,(H,24,28)
InChiKey: DUYZVWLNRLDIQX-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
Plasmodium falciparum	heat shock protein 90, putative	0.0099	0.2588	0.2588
Schistosoma mansoni	heat shock protein	0.0242	1	1
Plasmodium falciparum	endoplasmin, putative	0.0148	0.5145	0.5145
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0057	0.0413	0.0413
Brugia malayi	Thioredoxin reductase	0.0054	0.026	0.026
Loa Loa (eye worm)	heat shock protein 75	0.0099	0.2588	0.2588
Leishmania major	heat shock protein 83-1	0.0242	1	1
Schistosoma mansoni	endoplasmin	0.0242	1	1
Brugia malayi	heat shock protein 90	0.0242	1	1
Trypanosoma brucei	heat shock protein, putative	0.0242	1	1
Leishmania major	heat shock protein, putative	0.0099	0.2588	0.2588
Leishmania major	heat shock protein 83-1	0.0242	1	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0413	0.0413
Echinococcus granulosus	thioredoxin glutathione reductase	0.0054	0.026	0.026
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0099	0.2588	0.2588
Leishmania major	heat shock protein 83-1	0.0242	1	1
Schistosoma mansoni	endoplasmin	0.0242	1	1
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0124	0.387	0.52
Entamoeba histolytica	heat shock protein 90, putative	0.0242	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0193	0.7443	0.7443
Trypanosoma brucei	heat shock protein, putative	0.0242	1	1
Echinococcus granulosus	heat shock protein 90	0.0242	1	1
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0124	0.387	0.52
Trichomonas vaginalis	heat shock protein, putative	0.0193	0.7443	0.7443
Mycobacterium tuberculosis	Probable dehydrogenase	0.0124	0.387	0.52
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0193	0.7443	0.7443
Chlamydia trachomatis	DNA gyrase subunit B	0.0049	0	0.5
Trypanosoma brucei	heat shock protein, putative	0.0242	1	1
Leishmania major	heat shock protein 83-1	0.0242	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0193	0.7443	0.7443
Toxoplasma gondii	thioredoxin reductase	0.0054	0.026	0.026
Brugia malayi	Hsp90 protein	0.0099	0.2588	0.2588
Trichomonas vaginalis	heat shock protein, putative	0.0242	1	1
Toxoplasma gondii	heat shock protein HSP90	0.0242	1	1
Plasmodium vivax	heat shock protein, putative	0.0099	0.2588	0.2588
Trypanosoma cruzi	heat shock protein 85, putative	0.0242	1	1
Trypanosoma brucei	heat shock protein 90, putative	0.0242	1	1
Leishmania major	heat shock protein 83-1	0.0242	1	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0057	0.0413	0.0413
Schistosoma mansoni	heat shock protein	0.0242	1	1
Leishmania major	heat shock protein 83-1	0.0242	1	1
Echinococcus multilocularis	endoplasmin	0.0193	0.7443	0.7443
Giardia lamblia	Grp94/Hsp90	0.0193	0.7443	0.7443
Trypanosoma brucei	heat shock protein 90, putative	0.0242	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0242	1	1
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0124	0.387	0.52
Trypanosoma brucei	heat shock protein, putative	0.0242	1	1
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0054	0.026	0.035
Trypanosoma cruzi	heat shock protein, putative	0.0099	0.2588	0.2588
Trypanosoma brucei	heat shock protein, putative	0.0242	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0242	1	1
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0124	0.387	0.52
Loa Loa (eye worm)	heat shock protein 90	0.0242	1	1
Treponema pallidum	heat shock protein 90	0.0193	0.7443	1
Leishmania major	heat shock protein 83-1	0.0242	1	1
Plasmodium falciparum	heat shock protein 90, putative	0.0099	0.2588	0.2588
Plasmodium falciparum	heat shock protein 90	0.0242	1	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0057	0.0413	0.0413
Trypanosoma brucei	trypanothione reductase	0.0054	0.026	0.026
Leishmania major	heat shock protein 83-1	0.0242	1	1
Mycobacterium ulcerans	heat shock protein 90	0.0193	0.7443	1
Echinococcus granulosus	heat shock protein	0.0242	1	1
Entamoeba histolytica	heat shock protein 90, putative	0.0242	1	1
Trypanosoma cruzi	heat shock protein 90, putative	0.0193	0.7443	0.7443
Leishmania major	heat shock protein 83-1	0.0242	1	1
Plasmodium vivax	endoplasmin, putative	0.0242	1	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0138	0.4587	0.6163
Trypanosoma brucei	Heat shock protein 83, putative	0.0242	1	1
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0124	0.387	0.52
Chlamydia trachomatis	DNA gyrase subunit B	0.0049	0	0.5
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0193	0.7443	0.7443
Trypanosoma cruzi	heat shock protein 90, putative	0.0242	1	1
Plasmodium vivax	heat shock protein 90, putative	0.0099	0.2588	0.2588
Trichomonas vaginalis	heat shock protein, putative	0.0148	0.5145	0.5145
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0138	0.4587	0.6163
Trypanosoma cruzi	heat shock protein 85, putative	0.0193	0.7443	0.7443
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0054	0.026	0.026
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0193	0.7443	1
Echinococcus granulosus	heat shock protein 90	0.0193	0.7443	0.7443
Leishmania major	trypanothione reductase	0.0054	0.026	0.026
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0138	0.4587	0.6163
Leishmania major	heat shock protein 83-1	0.0242	1	1
Leishmania major	heat shock protein 83-1	0.0242	1	1
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0049	0	0.5
Trypanosoma brucei	heat shock protein, putative	0.0242	1	1
Toxoplasma gondii	Hsp90 domain-containing protein	0.0099	0.2588	0.2588
Trypanosoma cruzi	heat shock protein 90, putative	0.0143	0.4855	0.4855
Leishmania major	heat shock protein 83-1	0.0242	1	1
Plasmodium falciparum	glutathione reductase	0.0054	0.026	0.026
Trypanosoma brucei	heat shock protein 84, putative	0.0099	0.2588	0.2588
Plasmodium vivax	glutathione reductase, putative	0.0054	0.026	0.026
Trypanosoma cruzi	trypanothione reductase, putative	0.0054	0.026	0.026
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0193	0.7443	0.7443
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0099	0.2588	1
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0193	0.7443	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0242	1	1
Loa Loa (eye worm)	glutathione reductase	0.0054	0.026	0.026
Leishmania major	heat shock protein 83-1	0.0242	1	1
Leishmania major	heat shock protein 83-1	0.0242	1	1
Echinococcus multilocularis	heat shock protein 90	0.0193	0.7443	0.7443
Plasmodium vivax	thioredoxin reductase, putative	0.0054	0.026	0.026
Brugia malayi	glutathione reductase	0.0054	0.026	0.026
Trichomonas vaginalis	endoplasmin, putative	0.0148	0.5145	0.5145
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0099	0.2588	0.2588
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0242	1	1
Toxoplasma gondii	heat shock protein 75, putative	0.0099	0.2588	0.2588
Trypanosoma brucei	heat shock protein, putative	0.0242	1	1
Leishmania major	heat shock protein 83-1	0.0242	1	1
Toxoplasma gondii	heat shock protein 90, putative	0.0242	1	1
Echinococcus multilocularis	heat shock protein	0.0242	1	1
Loa Loa (eye worm)	thioredoxin reductase	0.0054	0.026	0.026
Echinococcus granulosus	endoplasmin	0.0193	0.7443	0.7443
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0099	0.2588	0.2588
Mycobacterium tuberculosis	Probable reductase	0.0124	0.387	0.52
Echinococcus multilocularis	heat shock protein 90	0.0242	1	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0138	0.4587	0.6163
Trichomonas vaginalis	heat shock protein, putative	0.0099	0.2588	0.2588
Plasmodium vivax	heat shock protein 86, putative	0.0242	1	1
Schistosoma mansoni	heat shock protein	0.0099	0.2588	0.2588
Leishmania major	heat shock protein 83-1	0.0242	1	1
Leishmania major	heat shock protein 83-1	0.0242	1	1
Plasmodium falciparum	thioredoxin reductase	0.0054	0.026	0.026
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0193	0.7443	1
Loa Loa (eye worm)	endoplasmin	0.0242	1	1
Trypanosoma brucei	heat shock protein, putative	0.0242	1	1

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 806792