TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 398.391 | Formula: C15H18N4O7S
H donors: 7 H acceptors: 7 LogP: 0.83 Rotable bonds: 4
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccc(cc1)S(=O)(=O)O.O/N=C(/N/N=C\c1c(O)cc(cc1O)O)\N
InChi: 1S/C8H10N4O4.C7H8O3S/c9-8(12-16)11-10-3-5-6(14)1-4(13)2-7(5)15;1-6-2-4-7(5-3-6)11(8,9)10/h1-3,13-16H,(H3,9,11,12);2-5H,1H3,(H,8,9,10)/b10-3-;
InChiKey: JGMSYMJWILQERY-HVHUWTQGSA-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
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.1259	1	1
Schistosoma mansoni	immunophilin FK506 binding protein FKBP12	0.0119	0.0238	0.0227
Leishmania major	fk506-binding protein 1-like protein	0.0119	0.0238	0.0745
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0011	0.0011
Echinococcus multilocularis	Nuclear pore complex protein Nup153	0.0448	0.3057	0.3049
Schistosoma mansoni	immunophilin	0.0102	0.0098	0.0087
Loa Loa (eye worm)	brahma associated protein	0.1259	1	1
Schistosoma mansoni	zinc finger protein	0.0448	0.3057	0.3049
Chlamydia trachomatis	SWIB complex protein	0.1259	1	0.5
Trypanosoma cruzi	WLM domain containing protein, putative	0.0448	0.3057	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0119	0.0238	0.0227
Loa Loa (eye worm)	FKBP-type peptidyl-prolyl cis-trans isomerase-12	0.0119	0.0238	0.0238
Giardia lamblia	70 kDa peptidylprolyl isomerase, putative	0.0119	0.0238	0.5
Schistosoma mansoni	immunophilin	0.0119	0.0238	0.0227
Leishmania major	hypothetical protein, conserved	0.0448	0.3057	1
Leishmania major	hypothetical protein, conserved	0.0448	0.3057	1
Schistosoma mansoni	brg-1 associated factor	0.1259	1	1
Brugia malayi	brahma associated protein 60 kDa	0.1259	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1259	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0448	0.3057	1
Leishmania major	hypothetical protein, conserved	0.0448	0.3057	1
Echinococcus granulosus	zinc finger protein Ran binding	0.0448	0.3057	0.3049
Schistosoma mansoni	hypothetical protein	0.1259	1	1
Plasmodium falciparum	zinc finger Ran-binding domain-containing protein 2, putative	0.0448	0.3057	0.3049
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0448	0.3057	0.3049
Trypanosoma cruzi	hypothetical protein, conserved	0.0448	0.3057	1
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0119	0.0238	0.0745
Loa Loa (eye worm)	hypothetical protein	0.0448	0.3057	0.3057
Trypanosoma cruzi	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0119	0.0238	0.0745
Loa Loa (eye worm)	hypothetical protein	0.0448	0.3057	0.3057
Leishmania major	peptidylprolyl isomerase-like protein	0.0119	0.0238	0.0745
Echinococcus multilocularis	Zinc finger, RanBP2 type	0.0448	0.3057	0.3049
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0119	0.0238	0.0745
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0102	0.0098	0.0087
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0448	0.3057	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0448	0.3057	1
Echinococcus multilocularis	peptidyl prolyl cis trans isomerase FKBP4	0.0102	0.0098	0.0087
Trypanosoma brucei	FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative	0.0119	0.0238	0.0745
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1259	1	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0448	0.3057	0.3049
Plasmodium falciparum	peptidyl-prolyl cis-trans isomerase FKBP35	0.0119	0.0238	0.0227
Toxoplasma gondii	Zn-finger in Ran binding protein and others domain-containing protein	0.0448	0.3057	0.3049
Leishmania major	hypothetical protein, conserved	0.0448	0.3057	1
Schistosoma mansoni	RNA binding protein	0.0448	0.3057	0.3049
Schistosoma mansoni	TRABID protein (C64 family)	0.0448	0.3057	0.3049
Trypanosoma brucei	hypothetical protein, conserved	0.0448	0.3057	1
Echinococcus granulosus	Nuclear pore complex protein Nup153	0.0448	0.3057	0.3049
Chlamydia trachomatis	DNA topoisomerase I	0.1259	1	0.5
Brugia malayi	YY1-associated factor 2	0.0448	0.3057	0.3049
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.1259	1	1
Trypanosoma brucei	hypothetical protein, conserved	0.0448	0.3057	1
Plasmodium vivax	70 kDa peptidylprolyl isomerase, putative	0.0119	0.0238	0.0227
Echinococcus multilocularis	fk506 binding protein	0.0119	0.0238	0.0227
Trypanosoma cruzi	peptidyl-prolyl cis-trans isomerase, putative	0.0119	0.0238	0.0745
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.1259	1	1
Onchocerca volvulus		0.1259	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0448	0.3057	1
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type , putative	0.0119	0.0238	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0448	0.3057	1
Loa Loa (eye worm)	hypothetical protein	0.0448	0.3057	0.3057
Echinococcus granulosus	SWI:SNF matrix associated	0.1259	1	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP1A	0.0119	0.0238	0.0227
Schistosoma mansoni	hypothetical protein	0.0448	0.3057	0.3049
Echinococcus multilocularis	zinc finger protein Ran binding	0.0448	0.3057	0.3049
Entamoeba histolytica	peptidyl-prolyl cis-trans isomerase, FKBP-type, putative	0.0119	0.0238	1
Toxoplasma gondii	ran binding protein	0.0448	0.3057	0.3049
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.1259	1	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0448	0.3057	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0448	0.3057	1
Loa Loa (eye worm)	hypothetical protein	0.0448	0.3057	0.3057
Loa Loa (eye worm)	hypothetical protein	0.0102	0.0098	0.0098
Schistosoma mansoni	hypothetical protein	0.1259	1	1
Loa Loa (eye worm)	hypothetical protein	0.0448	0.3057	0.3057
Echinococcus granulosus	ring and YY1 binding protein	0.0448	0.3057	0.3049
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0448	0.3057	0.3049
Echinococcus multilocularis	SWI:SNF matrix associated	0.1259	1	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.1259	1	1
Giardia lamblia	FKBP-type peptidyl-prolyl cis-trans isomerase	0.0119	0.0238	0.5
Echinococcus multilocularis	ring and YY1 binding protein	0.0448	0.3057	0.3049
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0448	0.3057	1
Schistosoma mansoni	immunophilin	0.0119	0.0238	0.0227
Plasmodium vivax	hypothetical protein, conserved	0.1259	1	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.1259	1	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.1259	1	1
Schistosoma mansoni	fusion	0.0448	0.3057	0.3049
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0448	0.3057	1
Echinococcus granulosus	peptidyl prolyl cis trans isomerase FKBP4	0.0119	0.0238	0.0227
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0448	0.3057	0.3049
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12	0.0119	0.0238	0.0227
Mycobacterium ulcerans	FK-506 binding protein, peptidyl-prolyl cis-trans isomerase	0.0119	0.0238	0.5
Loa Loa (eye worm)	FKBP5 protein	0.0119	0.0238	0.0238
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0448	0.3057	1
Echinococcus granulosus	Zinc finger RanBP2 type	0.0448	0.3057	0.3049
Trichomonas vaginalis	conserved hypothetical protein	0.1259	1	1
Brugia malayi	FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59	0.0119	0.0238	0.0227
Treponema pallidum	peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB)	0.0119	0.0238	0.5
Leishmania major	hypothetical protein, conserved	0.0448	0.3057	1
Trypanosoma brucei	peptidyl-prolyl cis-trans isomerase, putative	0.0119	0.0238	0.0745
Schistosoma mansoni	hypothetical protein	0.1259	1	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.1259	1	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.1259	1	1

Activities

Activity type	Activity value	Assay description	Source	Reference
GI50 (functional)	-4.585	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.583	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.353	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.296	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.261	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.125	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4.104	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory)	ChEMBL.	No reference
GI50 (functional)	-4	PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (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: CHEMBL1989195

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1606247