TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 472.383 | Formula: C16H16N4O11S
H donors: 4 H acceptors: 11 LogP: -2.96 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OS(=O)(=O)O.OCCNCCn1c(=O)c2cc(cc3c2c(c1=O)cc(c3)[N+](=O)[O-])[N+](=O)[O-]
InChi: 1S/C16H14N4O7.H2O4S/c21-4-2-17-1-3-18-15(22)12-7-10(19(24)25)5-9-6-11(20(26)27)8-13(14(9)12)16(18)23;1-5(2,3)4/h5-8,17,21H,1-4H2;(H2,1,2,3,4)
InChiKey: DCTMIRCJJNZRMO-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
Echinococcus granulosus	proto oncogene serine:threonine protein kinase	0.0368	0.2314	0.2314
Toxoplasma gondii	subtilisin SUB12	0.0064	0.0229	1
Toxoplasma gondii	subtilisin SUB2	0.0064	0.0229	1
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0078	0.0329	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Echinococcus multilocularis	proto oncogene serine:threonine protein kinase	0.0368	0.2314	0.2883
Toxoplasma gondii	subtilisin SUB10	0.0064	0.0229	1
Brugia malayi	Sex muscle abnormal protein 5	0.0125	0.0651	0.0625
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Plasmodium falciparum	subtilisin-like protease 2	0.0064	0.0229	1
Giardia lamblia	High cysteine membrane protein Group 2	0.0554	0.3586	1
Schistosoma mansoni	tripeptidyl-peptidase II (S08 family)	0.0064	0.0229	0.0229
Echinococcus multilocularis	Furin 1	0.0352	0.2203	0.2745
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0289	0.1767	0.2947
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Echinococcus granulosus	neuroendocrine convertase 2	0.0937	0.6207	0.6207
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0104	0.0077
Brugia malayi	celfurPC protein	0.1203	0.8026	0.802
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.1492	1	1
Brugia malayi	Protein kinase domain containing protein	0.0046	0.0104	0.0077
Loa Loa (eye worm)	hypothetical protein	0.1492	1	1
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0289	0.1767	0.2947
Echinococcus multilocularis	neuroendocrine convertase 2	0.0937	0.6207	0.7734
Trypanosoma cruzi	serine peptidase, clan SB, family S8-like protein	0.0064	0.0229	0.5283
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Mycobacterium ulcerans	proline rich membrane-anchored mycosin MycP5	0.0064	0.0229	0.5
Echinococcus granulosus	peptidase s8 s53 subtilisin kexin sedolisin	0.0064	0.0229	0.0229
Plasmodium falciparum	subtilisin-like protease 1	0.0064	0.0229	1
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.0229	0.0382
Schistosoma mansoni	growth factor receptor-bound protein	0.0125	0.0651	0.0651
Entamoeba histolytica	arginine N-methyltransferase protein, putative	0.0047	0.0117	0.5
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0104	0.0077
Mycobacterium leprae	PROBABLE MEMBRANE-ANCHORED MYCOSIN MYCP3 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-3)	0.0064	0.0229	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0352	0.2203	0.3675
Echinococcus granulosus	membrane bound transcription factor site 1	0.0064	0.0229	0.0229
Schistosoma mansoni	serine/threonine protein kinase	0.0368	0.2314	0.2314
Toxoplasma gondii	subtilisin SUB9	0.0064	0.0229	1
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.0229	0.0382
Echinococcus multilocularis	c4b binding protein beta chain	0.0034	0.0028	0.0035
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0352	0.2203	0.3675
Plasmodium vivax	subtilisin-like serine protease, putative	0.0064	0.0229	1
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Brugia malayi	Angiotensin-converting enzyme family protein	0.0618	0.4022	0.4006
Brugia malayi	proprotein convertase 2	0.0937	0.6207	0.6196
Echinococcus granulosus	growth factor receptor bound protein 2	0.0125	0.0651	0.0651
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.0229	0.0382
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Echinococcus multilocularis	MAM	0.0046	0.0104	0.013
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Entamoeba histolytica	hypothetical protein	0.0047	0.0117	0.5
Mycobacterium leprae	PROBABLE PROLINE RICH MEMBRANE-ANCHORED MYCOSIN MYCP5 (SERINE PROTEASE) (SUBTILISIN-LIKE PROTEASE) (SUBTILASE-LIKE) (MYCOSIN-5)	0.0064	0.0229	0.5
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0368	0.2314	0.2293
Schistosoma mansoni	hypothetical protein	0.0289	0.1767	0.1767
Echinococcus granulosus	MAM	0.0046	0.0104	0.0104
Loa Loa (eye worm)	hypothetical protein	0.0074	0.0297	0.027
Leishmania major	subtilisin-like serine peptidase	0.0064	0.0229	1
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0117	0.0089
Brugia malayi	Subtilase family protein	0.0064	0.0229	0.0202
Loa Loa (eye worm)	angiotensin-converting enzyme family protein	0.0618	0.4022	0.4006
Schistosoma mansoni	hypothetical protein	0.0046	0.0104	0.0104
Toxoplasma gondii	rhoptry neck protein RON1	0.0034	0.0028	0.1216
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.0229	0.0382
Mycobacterium leprae	Possible secreted protease	0.0064	0.0229	0.5
Brugia malayi	hypothetical protein	0.0046	0.0104	0.0077
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0078	0.0329	1
Loa Loa (eye worm)	CAMK/PIM protein kinase	0.0368	0.2314	0.2293
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0115	0.0582	0.0555
Echinococcus granulosus	c4b binding protein beta chain	0.0034	0.0028	0.0028
Onchocerca volvulus		0.0046	0.0104	0.0334
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0064	0.0229	0.0229
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.007	0.0269	0.0269
Brugia malayi	Protein kinase domain containing protein	0.0368	0.2314	0.2293
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0064	0.0229	0.0229
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Loa Loa (eye worm)	subtilase	0.0064	0.0229	0.0202
Onchocerca volvulus	Serine\/threonine protein kinase homolog	0.0368	0.2314	1
Toxoplasma gondii	subtilisin SUB5	0.0064	0.0229	1
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Schistosoma mansoni	furin-1 (S08 family)	0.0649	0.4233	0.4233
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0125	0.0651	0.0625
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0125	0.0651	0.0812
Toxoplasma gondii	subtilisin SUB11	0.0064	0.0229	1
Loa Loa (eye worm)	hypothetical protein	0.0585	0.3796	0.3779
Plasmodium falciparum	subtilisin-like protease 3	0.0064	0.0229	1
Loa Loa (eye worm)	hypothetical protein	0.0046	0.0104	0.0077
Toxoplasma gondii	subtilisin SUB6	0.0064	0.0229	1
Brugia malayi	GCC2 and GCC3 family protein	0.0043	0.0086	0.0059
Brugia malayi	Furin-like cysteine rich region family protein	0.0115	0.0582	0.0555
Plasmodium falciparum	apical sushi protein	0.0034	0.0028	0.1216
Echinococcus granulosus	C type lectin domian containing protein	0.0034	0.0028	0.0028
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Schistosoma mansoni	site-1 peptidase (S08 family)	0.0064	0.0229	0.0229
Toxoplasma gondii	subtilisin SUB1	0.0064	0.0229	1
Brugia malayi	Membrane-bound transcription factor site-1 protease precursor	0.0064	0.0229	0.0202
Trypanosoma brucei	subtilisin peptidase	0.0064	0.0229	0.5283
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Echinococcus granulosus	furin	0.1492	1	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Plasmodium vivax	subtilisin-like protease 2, putative	0.0064	0.0229	1
Brugia malayi	Serine/threonine-protein kinase Pim-3	0.0368	0.2314	0.2293
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Mycobacterium tuberculosis	Probable alanine and proline rich membrane-anchored mycosin MycP2 (serine protease) (subtilisin-like protease) (subtilase-like)	0.0064	0.0229	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0352	0.2203	0.3675
Mycobacterium ulcerans	membrane-anchored serine protease (mycosin), MycP4	0.0064	0.0229	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Toxoplasma gondii	subtilisin SUB8	0.0064	0.0229	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Mycobacterium ulcerans	membrane-anchored mycosin MycP3	0.0064	0.0229	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0907	0.5996	1
Loa Loa (eye worm)	proprotein convertase 2	0.0352	0.2203	0.2182
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Trypanosoma cruzi	subtilisin peptidase	0.0064	0.0229	0.5283
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0907	0.5996	0.5996
Schistosoma mansoni	septate junction protein	0.0033	0.0021	0.0021
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Brugia malayi	hypothetical protein	0.0047	0.0117	0.0089
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP4 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-4)	0.0064	0.0229	0.5
Mycobacterium tuberculosis	Probable proline rich membrane-anchored mycosin MycP5 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-5)	0.0064	0.0229	0.5
Echinococcus multilocularis	Peptidase S8 S53, subtilisin kexin sedolisin	0.0064	0.0229	0.0285
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0229	0.0202
Brugia malayi	neuroendocrine convertase 1 precursor	0.0937	0.6207	0.6196
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0289	0.1767	0.2947
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Schistosoma mansoni	growth factor receptor-bound protein	0.0125	0.0651	0.0651
Onchocerca volvulus		0.0048	0.0124	0.0421
Trichomonas vaginalis	conserved hypothetical protein	0.0289	0.1767	0.2947
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0352	0.2203	0.3675
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0907	0.5996	1
Schistosoma mansoni	tyrosine kinase	0.0115	0.0582	0.0582
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Trypanosoma cruzi	subtilisin-like serine peptidase, putative	0.0078	0.0329	1
Brugia malayi	Hypothetical subtilase-type proteinase F21H12.6 in chromosome II	0.0064	0.0229	0.0202
Plasmodium vivax	apical sushi protein, putative	0.0034	0.0028	0.1216
Echinococcus multilocularis	membrane bound transcription factor site 1	0.0064	0.0229	0.0285
Toxoplasma gondii	subtilisin SUB7	0.0064	0.0229	1
Onchocerca volvulus		0.0046	0.0104	0.0334
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Schistosoma mansoni	hypothetical protein	0.0046	0.0104	0.0104
Schistosoma mansoni	c4b-binding protein beta chain	0.0034	0.0028	0.0028
Toxoplasma gondii	rhoptry neck protein RON9	0.0034	0.0028	0.1216
Echinococcus granulosus	epidermal growth factor receptor	0.0115	0.0582	0.0582
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0352	0.2203	0.3675
Trichomonas vaginalis	conserved hypothetical protein	0.0064	0.0229	0.0382
Onchocerca volvulus		0.0064	0.0229	0.088
Loa Loa (eye worm)	TK/ALK protein kinase	0.0046	0.0104	0.0077
Plasmodium vivax	subtilisin-like protease 1	0.0064	0.0229	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Mycobacterium tuberculosis	Probable membrane-anchored mycosin MycP3 (serine protease) (subtilisin-like protease) (subtilase-like) (mycosin-3)	0.0064	0.0229	0.5
Toxoplasma gondii	subtilisin SUB4	0.0064	0.0229	1
Echinococcus multilocularis		0.1203	0.8026	1
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0352	0.2203	0.3675
Echinococcus multilocularis	C type lectin domian containing protein	0.0034	0.0028	0.0035
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0086	0.0059
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0907	0.5996	0.7472
Echinococcus multilocularis	epidermal growth factor receptor	0.0115	0.0582	0.0725
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0064	0.0229	0.0382
Echinococcus granulosus	Furin 1	0.0352	0.2203	0.2203
Loa Loa (eye worm)	endoprotease bli-4	0.1492	1	1
Trichomonas vaginalis	hypothetical protein	0.0289	0.1767	0.2947
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0352	0.2203	0.2203

Activities

Activity type	Activity value	Assay description	Source	Reference
Cytotoxic concentration (functional)	= 1.25 M	Cytotoxic activity against human colon adenocarcinoma in vitro	ChEMBL.	4032424
Cytotoxic concentration (functional)	= 4.31 M	Cytotoxic activity against L1210 leukemia in vitro.	ChEMBL.	4032424
Cytotoxic concentration (functional)	= 4.31 M	Cytotoxic activity against L1210 leukemia in vitro.	ChEMBL.	4032424
T/C (functional)	= 118	Compound was evaluated for inhibitory activity in vivo against P388 leukemia cells in mice at a dose of 30 mg/kg upon intraperitoneal administration	ChEMBL.	4032424
T/C (functional)	= 123	Compound was evaluated for inhibitory activity in vivo against P388 leukemia cells in mice at a dose of 120 mg/kg upon intraperitoneal administration	ChEMBL.	4032424
T/C (functional)	= 123	Compound was evaluated for inhibitory activity in vivo against P388 leukemia cells in mice at a dose of 60 mg/kg upon intraperitoneal administration	ChEMBL.	4032424
T/C (functional)	= 132	Compound was evaluated for inhibitory activity in vivo against P388 leukemia cells in mice at a dose of 240 mg/kg upon intraperitoneal administration	ChEMBL.	4032424

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: CHEMBL20081

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 23213