TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 394.533 | Formula: C22H26N4OS
H donors: 1 H acceptors: 3 LogP: 2.89 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)C1CC(O)C(CN1Cc1cccs1)n1nnc(c1)C1CC1
InChi: 1S/C22H26N4OS/c1-15-4-6-17(7-5-15)20-11-22(27)21(14-25(20)12-18-3-2-10-28-18)26-13-19(23-24-26)16-8-9-16/h2-7,10,13,16,20-22,27H,8-9,11-12,14H2,1H3
InChiKey: BEJDZVFFWORYPM-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	ribonuclease H1, putative	0.0072	0.1285	0.4733
Trypanosoma cruzi	heat shock protein 85, putative	0.0105	0.2715	1
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Loa Loa (eye worm)	heat shock protein 90	0.0105	0.2715	1
Toxoplasma gondii	ribonuclease HI protein	0.0072	0.1285	0.4733
Giardia lamblia	Grp94/Hsp90	0.0084	0.1778	0.3449
Trypanosoma cruzi	ribonuclease H1, putative	0.0072	0.1285	0.4733
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0533	0.1962
Trypanosoma brucei	ribonuclease H1	0.0072	0.1285	0.1285
Echinococcus multilocularis	heat shock protein 90	0.0105	0.2715	1
Plasmodium vivax	endoplasmin, putative	0.0105	0.2715	1
Trypanosoma brucei	heat shock protein, putative	0.0105	0.2715	0.2715
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Plasmodium falciparum	endoplasmin, putative	0.0064	0.0937	0.345
Schistosoma mansoni	heat shock protein	0.0105	0.2715	0.2715
Loa Loa (eye worm)	hypothetical protein	0.006	0.075	0.2762
Echinococcus granulosus	heat shock protein	0.0105	0.2715	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.075	0.2762
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Trypanosoma brucei	heat shock protein, putative	0.0105	0.2715	0.2715
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.0084	0.1778	0.655
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0533	0.0533
Echinococcus multilocularis	ribonuclease H1	0.0072	0.1285	0.4733
Trypanosoma cruzi	heat shock protein 90, putative	0.0105	0.2715	1
Trichomonas vaginalis	heat shock protein, putative	0.0084	0.1778	0.655
Trypanosoma brucei	heat shock protein, putative	0.0105	0.2715	0.2715
Trichomonas vaginalis	heat shock protein, putative	0.0084	0.1778	0.655
Echinococcus multilocularis	heat shock protein	0.0105	0.2715	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0105	0.2715	1
Schistosoma mansoni	heat shock protein	0.0105	0.2715	0.2715
Trypanosoma brucei	heat shock protein, putative	0.0105	0.2715	0.2715
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0533	0.1962
Trypanosoma brucei	heat shock protein, putative	0.0105	0.2715	0.2715
Plasmodium vivax	heat shock protein 86, putative	0.0105	0.2715	1
Brugia malayi	Endoplasmin precursor	0.0105	0.2715	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0533	0.1962
Plasmodium falciparum	heat shock protein 90	0.0105	0.2715	1
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Trypanosoma cruzi	heat shock protein 85, putative	0.0084	0.1778	0.655
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.075	0.2762
Leishmania major	ribonuclease H1, putative	0.0072	0.1285	0.4733
Brugia malayi	RNase H family protein	0.0072	0.1285	0.4733
Schistosoma mansoni	endoplasmin	0.0105	0.2715	0.2715
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0533	0.0533
Trypanosoma brucei	hypothetical protein, conserved	0.0079	0.1554	0.1554
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Trypanosoma brucei	Heat shock protein 83, putative	0.0105	0.2715	0.2715
Brugia malayi	RNase H family protein	0.0072	0.1285	0.4733
Entamoeba histolytica	heat shock protein 90, putative	0.0105	0.2715	1
Trypanosoma brucei	heat shock protein 90, putative	0.0105	0.2715	0.2715
Schistosoma mansoni	phosphoglucomutase	0.0072	0.1285	0.1285
Trypanosoma cruzi	heat shock protein 85, putative	0.0105	0.2715	1
Echinococcus granulosus	endoplasmin	0.0084	0.1778	0.655
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.0084	0.1778	0.5
Echinococcus granulosus	ribonuclease H1	0.0072	0.1285	0.4733
Trypanosoma brucei	heat shock protein, putative	0.0105	0.2715	0.2715
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0533	0.1962
Trypanosoma brucei	unspecified product	0.0079	0.1554	0.1554
Echinococcus granulosus	heat shock protein 90	0.0084	0.1778	0.655
Trypanosoma cruzi	heat shock protein 90, putative	0.0062	0.083	0.3058
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Trypanosoma brucei	ingi protein (ORF1)	0.0079	0.1554	0.1554
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.075	0.2762
Echinococcus granulosus	heat shock protein 90	0.0105	0.2715	1
Trichomonas vaginalis	endoplasmin, putative	0.0064	0.0937	0.345
Brugia malayi	heat shock protein 90	0.0105	0.2715	1
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Trypanosoma brucei	ingi protein (ORF1)	0.0079	0.1554	0.1554
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.0084	0.1778	0.5
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Trichomonas vaginalis	heat shock protein, putative	0.0084	0.1778	0.655
Toxoplasma gondii	heat shock protein HSP90	0.0105	0.2715	1
Trypanosoma cruzi	ribonuclease H1, putative	0.0072	0.1285	0.4733
Schistosoma mansoni	phosphoglucomutase	0.0072	0.1285	0.1285
Onchocerca volvulus	Ribonuclease H1 homolog	0.0072	0.1285	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0533	0.1962
Schistosoma mansoni	endoplasmin	0.0105	0.2715	0.2715
Schistosoma mansoni	phosphoglucomutase	0.0072	0.1285	0.1285
Trichomonas vaginalis	heat shock protein, putative	0.0064	0.0937	0.345
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0084	0.1778	0.3449
Trypanosoma cruzi	heat shock protein 90, putative	0.0084	0.1778	0.655
Treponema pallidum	heat shock protein 90	0.0084	0.1778	1
Trypanosoma brucei	heat shock protein, putative	0.0105	0.2715	0.2715
Echinococcus multilocularis	heat shock protein 90	0.0084	0.1778	0.655
Loa Loa (eye worm)	endoplasmin	0.0105	0.2715	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.0105	0.2715	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0533	0.1962
Trypanosoma brucei	heat shock protein 90, putative	0.0105	0.2715	0.2715
Toxoplasma gondii	heat shock protein 90, putative	0.0105	0.2715	1
Entamoeba histolytica	heat shock protein 90, putative	0.0105	0.2715	1
Mycobacterium ulcerans	heat shock protein 90	0.0084	0.1778	0.5
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.0084	0.1778	1
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0079	0.1554	0.1554
Trichomonas vaginalis	heat shock protein, putative	0.0105	0.2715	1
Trypanosoma brucei	heat shock protein, putative	0.0105	0.2715	0.2715
Giardia lamblia	Heat shock protein HSP 90-alpha	0.0105	0.2715	1
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Brugia malayi	RNase H family protein	0.0072	0.1285	0.4733
Echinococcus multilocularis	endoplasmin	0.0084	0.1778	0.655
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Trypanosoma brucei	RNA helicase, putative	0.0272	1	1
Leishmania major	heat shock protein 83-1	0.0105	0.2715	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0533	0.0533
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.0084	0.1778	0.655

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.5316 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1878504

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 1551345