TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 548.655 | Formula: C25H36N6O6S
H donors: 4 H acceptors: 5 LogP: 0.99 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)CN(C(=O)C(NS(=O)(=O)c1cccc2c1cccc2N(C)C)CCCN=C(N)N)CC1CCCO1
InChi: 1S/C25H36N6O6S/c1-30(2)21-11-3-9-19-18(21)8-4-12-22(19)38(35,36)29-20(10-5-13-28-25(26)27)24(34)31(16-23(32)33)15-17-7-6-14-37-17/h3-4,8-9,11-12,17,20,29H,5-7,10,13-16H2,1-2H3,(H,32,33)(H4,26,27,28)
InChiKey: DJCVKVMSOQTQSU-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

Species	Target name	Source	Bibliographic reference
Bos taurus	Thrombin	Starlite/ChEMBL	References

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
Leishmania major	hypothetical protein, conserved	0.009	0.2529	0.321
Leishmania major	nitrate reductase, putative	0.0027	0.0493	0.0253
Mycobacterium ulcerans	formate dehydrogenase H FdhF	0.0235	0.7207	1
Trypanosoma brucei	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.009	0.2529	0.3033
Schistosoma mansoni	NADPH flavin oxidoreductase	0.0118	0.3448	0.3512
Leishmania major	p450 reductase, putative	0.0235	0.7207	1
Leishmania major	cytochrome P450 reductase, putative	0.0208	0.6346	0.875
Schistosoma mansoni	NADH-cytochrome B5 reductase	0.0027	0.0493	0.0502
Loa Loa (eye worm)	cytochrome b5 reductase 4	0.0027	0.0493	0.0683
Loa Loa (eye worm)	hypothetical protein	0.0235	0.7207	1
Echinococcus multilocularis	methionine synthase reductase	0.0145	0.4309	0.4309
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0015	0.0131	0.0131
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.009	0.2529	0.321
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Echinococcus granulosus	tissue type plasminogen activator	0.0021	0.0318	0.0318
Echinococcus granulosus	NADH cytochrome b5 reductase 3	0.0027	0.0493	0.0493
Trypanosoma cruzi	Flavodoxin/Radical SAM superfamily/Wyosine base formation, putative	0.009	0.2529	0.321
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Echinococcus granulosus	cytochrome b5 reductase 4	0.0027	0.0493	0.0493
Mycobacterium tuberculosis	Probable monooxygenase	0.0027	0.0493	0.5
Schistosoma mansoni	tyrosine kinase	0.0015	0.0131	0.0133
Trichomonas vaginalis	NADPH fad oxidoreductase, putative	0.0208	0.6346	0.8159
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0131	0.0131
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Brugia malayi	diaphorase	0.0027	0.0493	0.0683
Mycobacterium tuberculosis	Possible electron transfer protein FdxB	0.0027	0.0493	0.5
Brugia malayi	Cytochrome b5-like Heme/Steroid binding domain containing protein	0.0027	0.0493	0.0683
Trypanosoma cruzi	NADPH-dependent FMN/FAD containing oxidoreductase, putative	0.0235	0.7207	1
Echinococcus multilocularis	NADPH dependent diflavin oxidoreductase 1	0.0235	0.7207	0.7207
Toxoplasma gondii	ferredoxin NADP+ oxidoreductase FNR	0.0027	0.0493	0.0568
Trypanosoma cruzi	oxidoreductase-protein, putative	0.0027	0.0493	0.0253
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0015	0.0131	0.0131
Trypanosoma brucei	NADPH-dependent diflavin oxidoreductase 1	0.0235	0.7207	1
Plasmodium falciparum	nitric oxide synthase, putative	0.0235	0.7207	1
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0027	0.0493	0.0253
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0015	0.0131	0.0131
Brugia malayi	flavodoxin family protein	0.0235	0.7207	1
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0027	0.0493	0.0253
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0235	0.7207	1
Echinococcus granulosus	cytochrome b5 reductase 4	0.0027	0.0493	0.0493
Loa Loa (eye worm)	diaphorase	0.0027	0.0493	0.0683
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0015	0.0131	0.0131
Entamoeba histolytica	type A flavoprotein, putative	0.009	0.2529	0.5
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0015	0.0131	0.0131
Trypanosoma cruzi	cytochrome P450 reductase, putative	0.0235	0.7207	1
Leishmania major	NADPH-cytochrome p450 reductase-like protein	0.0235	0.7207	1
Trypanosoma brucei	NADPH-cytochrome p450 reductase, putative	0.0235	0.7207	1
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0015	0.0131	0.0131
Trypanosoma cruzi	p450 reductase, putative	0.0235	0.7207	1
Echinococcus multilocularis	NADPH cytochrome P450 reductase	0.0235	0.7207	0.7207
Trypanosoma cruzi	p450 reductase, putative	0.0027	0.0493	0.0253
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0015	0.0131	0.0131
Onchocerca volvulus		0.0021	0.0318	0.607
Brugia malayi	FAD binding domain containing protein	0.0235	0.7207	1
Loa Loa (eye worm)	flavodoxin family protein	0.009	0.2529	0.3509
Leishmania major	oxidoreductase-like protein	0.0027	0.0493	0.0253
Plasmodium falciparum	S-adenosyl-L-methionine-dependent tRNA 4-demethylwyosine synthase, putative	0.009	0.2529	0.321
Entamoeba histolytica	type A flavoprotein, putative	0.009	0.2529	0.5
Plasmodium vivax	NADPH-cytochrome p450 reductase, putative	0.0235	0.7207	1
Echinococcus multilocularis	tissue type plasminogen activator	0.0021	0.0318	0.0318
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0145	0.4309	0.5979
Onchocerca volvulus		0.0027	0.0493	1
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0027	0.0493	0.0253
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0015	0.0131	0.0133
Entamoeba histolytica	type A flavoprotein, putative	0.009	0.2529	0.5
Schistosoma mansoni	diflavin oxidoreductase	0.0116	0.3391	0.3453
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0235	0.7207	1
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0015	0.0131	0.0131
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0321	1	1
Brugia malayi	Peripheral plasma membrane protein CASK	0.0013	0.0049	0.0067
Schistosoma mansoni	tyrosine kinase	0.0015	0.0131	0.0133
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Loa Loa (eye worm)	FAD binding domain-containing protein	0.0235	0.7207	1
Treponema pallidum	flavodoxin	0.009	0.2529	1
Leishmania major	cytochrome-b5 reductase, putative	0.0027	0.0493	0.0253
Mycobacterium tuberculosis	Probable oxidoreductase	0.0027	0.0493	0.5
Entamoeba histolytica	type A flavoprotein, putative	0.009	0.2529	0.5
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0015	0.0131	0.0131
Loa Loa (eye worm)	guanylate kinase	0.0013	0.0049	0.0067
Trypanosoma cruzi	NADPH--cytochrome P450 reductase, putative	0.009	0.2529	0.321
Brugia malayi	SRC-1	0.0015	0.0131	0.0182
Schistosoma mansoni	hypothetical protein	0.0021	0.0318	0.0324
Plasmodium vivax	oxidoreductase NAD-binding domain containing protein	0.0027	0.0493	0.0253
Toxoplasma gondii	flavodoxin domain-containing protein	0.0116	0.3391	1
Giardia lamblia	Hypothetical protein	0.0208	0.6346	1
Plasmodium falciparum	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Echinococcus granulosus	NADPH cytochrome P450 reductase	0.0235	0.7207	0.7207
Schistosoma mansoni	tyrosine kinase	0.0316	0.9818	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0015	0.0131	0.0131
Loa Loa (eye worm)	TK/ROR protein kinase	0.0025	0.0449	0.0623
Leishmania major	cytochrome-b5 reductase, putative	0.0027	0.0493	0.0253
Brugia malayi	Protein kinase domain containing protein	0.0025	0.0449	0.0623
Leishmania major	NADH-dependent fumarate reductase-like protein	0.0027	0.0493	0.0253
Schistosoma mansoni	5-methyl tetrahydrofolate-homocysteine methyltransferase reductase	0.0145	0.4309	0.4389
Schistosoma mansoni	tyrosine kinase	0.0015	0.0131	0.0133
Leishmania major	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Plasmodium vivax	flavodoxin domain containing protein	0.0208	0.6346	0.875
Trichomonas vaginalis	sulfite reductase, putative	0.0235	0.7207	1
Leishmania major	NADH-dependent fumarate reductase, putative	0.0027	0.0493	0.0253
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Echinococcus granulosus	methionine synthase reductase	0.0145	0.4309	0.4309
Mycobacterium tuberculosis	Hypothetical oxidoreductase	0.0027	0.0493	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0131	0.0131
Echinococcus granulosus	c src tyrosine kinase	0.0015	0.0131	0.0131
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0027	0.0493	0.0253
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0015	0.0131	0.0131
Trypanosoma brucei	NADPH--cytochrome P450 reductase, putative	0.0235	0.7207	1
Echinococcus multilocularis	c src tyrosine kinase	0.0015	0.0131	0.0131
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0027	0.0493	0.0253
Chlamydia trachomatis	sulfite reductase	0.0145	0.4309	1
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0027	0.0493	0.0253
Schistosoma mansoni	tyrosine kinase	0.0015	0.0131	0.0133
Echinococcus multilocularis	NADH cytochrome b5 reductase 3	0.0027	0.0493	0.0493
Loa Loa (eye worm)	SRC-1	0.0015	0.0131	0.0182
Leishmania major	reductase, putative	0.0027	0.0493	0.0253
Echinococcus multilocularis	cytochrome b5 reductase 4	0.0027	0.0493	0.0493
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0015	0.0131	0.0131
Toxoplasma gondii	flavodoxin domain-containing protein	0.0116	0.3391	1
Plasmodium falciparum	ferredoxin--NADP reductase	0.0027	0.0493	0.0253
Trypanosoma cruzi	cytochrome-b5 reductase, putative	0.0027	0.0493	0.0253
Plasmodium vivax	hypothetical protein, conserved	0.009	0.2529	0.321
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0015	0.0131	0.0131
Brugia malayi	Guanylate kinase family protein	0.0013	0.0049	0.0067
Echinococcus granulosus	NADPH dependent diflavin oxidoreductase 1	0.0235	0.7207	0.7207
Mycobacterium tuberculosis	Possible oxygenase	0.0027	0.0493	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0015	0.0131	0.0131
Plasmodium falciparum	NADPH--cytochrome P450 reductase, putative	0.009	0.2529	0.321
Giardia lamblia	Nitric oxide synthase, inducible	0.0208	0.6346	1
Brugia malayi	FAD binding domain containing protein	0.0145	0.4309	0.5979
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0318	0.0441
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0015	0.0131	0.0131
Trypanosoma cruzi	NADH-cytochrome b5 reductase, putative	0.0027	0.0493	0.0253
Trypanosoma cruzi	oxidoreductase-like protein, putative	0.0027	0.0493	0.0253
Trypanosoma cruzi	NADH-dependent fumarate reductase, putative	0.0027	0.0493	0.0253
Entamoeba histolytica	type A flavoprotein, putative	0.009	0.2529	0.5
Brugia malayi	Tyrosine-protein kinase abl-1	0.0015	0.0131	0.0182
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0015	0.0131	0.0131
Schistosoma mansoni	cytochrome B5	0.0027	0.0493	0.0502
Trypanosoma cruzi	nitrate reductase, putative	0.0027	0.0493	0.0253
Brugia malayi	flavodoxin family protein	0.009	0.2529	0.3509
Toxoplasma gondii	NADH-cytochrome b5 reductase 1, putative	0.0027	0.0493	0.0568
Brugia malayi	Kringle domain containing protein	0.0021	0.0318	0.0441
Trypanosoma cruzi	reductase, putative	0.0027	0.0493	0.0253
Schistosoma mansoni	cytochrome P450 reductase	0.0235	0.7207	0.7341
Plasmodium vivax	ferredoxin--NADP reductase, putative	0.0027	0.0493	0.0253

Activities

Activity type	Activity value	Assay description	Source	Reference
I50 (binding)	= 0.000002 M	Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin	ChEMBL.	7452681
IC50 (binding)	= 0.000002 M	Concentration at which the clotting time was prolonged by twice that of the control by inhibiting thrombin	ChEMBL.	7452681

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.

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

Detailed information for compound 30868