TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 575.422 | Formula: C23H22IN5O3S
H donors: 4 H acceptors: 4 LogP: 3.32 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: CC(=O)NCCS(=O)(=O)Nc1ccc(cc1)Nc1c2ccc(cc2nc2c1cc(N)cc2)I
InChi: 1S/C23H22IN5O3S/c1-14(30)26-10-11-33(31,32)29-18-6-4-17(5-7-18)27-23-19-8-2-15(24)12-22(19)28-21-9-3-16(25)13-20(21)23/h2-9,12-13,29H,10-11,25H2,1H3,(H,26,30)(H,27,28)
InChiKey: CQCRMKMZWWLHRH-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
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0048	0.2929	0.2929
Schistosoma mansoni	lamin	0.0028	0.1113	0.1925
Loa Loa (eye worm)	intermediate filament protein	0.0028	0.1113	0.1113
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0076	0.5285	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0038	0.2058	0.5
Loa Loa (eye worm)	hypothetical protein	0.0051	0.3147	0.3147
Schistosoma mansoni	inositol monophosphatase	0.0038	0.2058	0.3755
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.2929	0.544
Trichomonas vaginalis	inositol monophosphatase, putative	0.0038	0.2058	0.5
Loa Loa (eye worm)	inositol-1	0.0038	0.2058	0.2058
Schistosoma mansoni	intermediate filament proteins	0.0028	0.1113	0.1925
Loa Loa (eye worm)	hypothetical protein	0.013	1	1
Brugia malayi	Inositol-1	0.0038	0.2058	0.2058
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.2929	0.544
Loa Loa (eye worm)	hypothetical protein	0.0028	0.1113	0.1113
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.2058	0.5
Schistosoma mansoni	transcription factor LCR-F1	0.0076	0.5285	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.2929	0.544
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0048	0.2929	0.2929
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0118	0.0118
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0076	0.5285	1
Onchocerca volvulus	Huntingtin homolog	0.013	1	1
Onchocerca volvulus	Huntingtin homolog	0.013	1	1
Echinococcus granulosus	lamin	0.0028	0.1113	0.1925
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.3147	0.3147
Entamoeba histolytica	hypothetical protein	0.0076	0.5285	1
Schistosoma mansoni	inositol monophosphatase	0.0038	0.2058	0.3755
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1745	0.1745
Loa Loa (eye worm)	hypothetical protein	0.0027	0.1069	0.1069
Schistosoma mansoni	lamin	0.0028	0.1113	0.1925
Trypanosoma cruzi	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.2058	0.5
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1745	0.1745
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.2929	0.544
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0038	0.2058	0.5
Echinococcus granulosus	lamin dm0	0.0028	0.1113	0.1925
Entamoeba histolytica	hypothetical protein	0.0076	0.5285	1
Mycobacterium ulcerans	extragenic suppressor protein SuhB	0.0038	0.2058	0.5
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0118	0.0118
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0048	0.2929	0.544
Brugia malayi	hypothetical protein	0.0076	0.5285	0.5285
Brugia malayi	intermediate filament protein	0.0028	0.1113	0.1113
Echinococcus multilocularis	lamin dm0	0.0028	0.1113	0.1925
Mycobacterium leprae	possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ).	0.0034	0.1708	0.5
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0118	0.0118
Echinococcus multilocularis	musashi	0.0028	0.1113	0.1925
Leishmania major	myo-inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.2058	0.5
Echinococcus granulosus	intermediate filament protein	0.0028	0.1113	0.1925
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.2058	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.3147	0.3147
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0028	0.1113	0.1113
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0048	0.2929	0.544
Loa Loa (eye worm)	hypothetical protein	0.013	1	1
Entamoeba histolytica	hypothetical protein	0.0076	0.5285	1
Echinococcus granulosus	inositol monophosphatase 1	0.0038	0.2058	0.3755
Trichomonas vaginalis	myo inositol monophosphatase, putative	0.0038	0.2058	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0048	0.2929	0.544
Echinococcus multilocularis	inositol monophosphatase 1	0.0038	0.2058	0.3755
Trypanosoma brucei	inositol-1(or 4)-monophosphatase 1, putative	0.0038	0.2058	0.5
Schistosoma mansoni	hypothetical protein	0.0076	0.5285	1
Mycobacterium tuberculosis	Inositol-1-monophosphatase SuhB	0.0034	0.1708	0.5
Brugia malayi	Intermediate filament tail domain containing protein	0.0028	0.1113	0.1113
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0118	0.0118
Entamoeba histolytica	hypothetical protein	0.0076	0.5285	1
Echinococcus multilocularis	lamin	0.0028	0.1113	0.1925
Schistosoma mansoni	hypothetical protein	0.0035	0.1745	0.3148
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.3147	0.3147

Activities

Activity type	Activity value	Assay description	Source	Reference
ILSmax (functional)	= 105 %	Tumor cell selectivity determined as maximal percent increase in life span (ILSmax) at LD10 dosage level in L1210 cells	ChEMBL.	7120279
ILSmax (functional)	= 105 %	Tumor cell selectivity determined as maximal percent increase in life span (ILSmax) at LD10 dosage level in L1210 cells	ChEMBL.	7120279

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 302285