TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 645.209 | Formula: C32H41ClN4O6S
H donors: 4 H acceptors: 6 LogP: 4.4 Rotable bonds: 17
Rule of 5 violations (Lipinski): 2
SMILES: OCCOC[C@@H](Nc1ccncc1S(=O)(=O)N[C@H](C(=O)N1CCC(CC1)CCCl)Cc1ccc(cc1)O)Cc1ccccc1
InChi: 1S/C32H41ClN4O6S/c33-14-10-24-12-16-37(17-13-24)32(40)30(21-26-6-8-28(39)9-7-26)36-44(41,42)31-22-34-15-11-29(31)35-27(23-43-19-18-38)20-25-4-2-1-3-5-25/h1-9,11,15,22,24,27,30,36,38-39H,10,12-14,16-21,23H2,(H,34,35)/t27-,30-/m0/s1
InChiKey: BTTFNLVNOGTFSD-FIBWVYCGSA-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
Homo sapiens	coagulation factor II (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
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0	0.5
Echinococcus granulosus	tyrosine protein kinase Blk	0.0098	0.2386	0.2386
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0172	1	1
Brugia malayi	SH2 domain containing protein	0.0098	0.2386	0.2386
Schistosoma mansoni	tyrosine kinase	0.0098	0.2386	0.2386
Echinococcus granulosus	hypothetical protein	0.0076	0.0194	0.0194
Schistosoma mansoni	tyrosine-protein kinase zap-70	0.0076	0.0194	0.0194
Echinococcus granulosus	signal transduction protein lnk realted	0.0076	0.0194	0.0194
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0172	1	1
Schistosoma mansoni	tensin	0.0076	0.0194	0.0194
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0172	1	1
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0172	1	1
Loa Loa (eye worm)	SH2 domain-containing protein	0.0076	0.0194	0.0194
Brugia malayi	hypothetical protein	0.0076	0.0194	0.0194
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0098	0.2386	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0076	0.0194	0.0194
Loa Loa (eye worm)	SRC-1	0.0172	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0	0.5
Brugia malayi	SH2 domain containing protein	0.0076	0.0194	0.0194
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0172	1	1
Brugia malayi	Variant SH3 domain containing protein	0.0151	0.7808	0.7808
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0076	0.0194	0.0194
Brugia malayi	Variant SH3 domain containing protein	0.0076	0.0194	0.0194
Schistosoma mansoni	protein tyrosine phosphatase n11 (shp2)	0.0076	0.0194	0.0194
Echinococcus granulosus	tensin C1 domain containing phosphatase	0.0076	0.0194	0.0194
Echinococcus granulosus	suppressor of cytokine signaling 7	0.0076	0.0194	0.0194
Onchocerca volvulus	Suppressor of cytokine signaling 7 homolog	0.0076	0.0194	0.0812
Echinococcus multilocularis	guanine nucleotide exchange factor VAV2	0.0076	0.0194	0.0194
Echinococcus multilocularis	signal transduction protein lnk realted	0.0076	0.0194	0.0194
Echinococcus multilocularis		0.0076	0.0194	0.0194
Echinococcus granulosus	SHC transforming protein 3	0.0076	0.0194	0.0194
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.0076	0.0194	0.0194
Onchocerca volvulus		0.0076	0.0194	0.0812
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0172	1	1
Onchocerca volvulus		0.0098	0.2386	1
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Brugia malayi	protein-tyrosine kinase	0.0098	0.2386	0.2386
Echinococcus multilocularis	SH2 motif	0.0076	0.0194	0.0194
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Brugia malayi	SH2 domain containing protein	0.0098	0.2386	0.2386
Echinococcus multilocularis	N chimaerin	0.0076	0.0194	0.0194
Trichomonas vaginalis	neutrophil cytosolic factor 2, neutrophil NADPH oxidase factor, putative	0.0074	0	0.5
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0151	0.7808	0.7808
Echinococcus multilocularis	c src tyrosine kinase	0.0172	1	1
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0172	1	1
Brugia malayi	SH2 domain containing protein	0.0076	0.0194	0.0194
Schistosoma mansoni	growth factor receptor-bound protein	0.0151	0.7808	0.7808
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0172	1	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0151	0.7808	0.7808
Onchocerca volvulus		0.0098	0.2386	1
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0076	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0172	1	1
Brugia malayi	SH2 domain containing protein	0.0076	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Onchocerca volvulus		0.0098	0.2386	1
Brugia malayi	SH2 domain containing protein	0.0076	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Onchocerca volvulus		0.0076	0.0194	0.0812
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0172	1	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Loa Loa (eye worm)	cytokine inducible SH2-containing protein 5	0.0076	0.0194	0.0194
Loa Loa (eye worm)	STAT protein	0.0076	0.0194	0.0194
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0076	0.0194	0.0194
Brugia malayi	Sex muscle abnormal protein 5	0.0151	0.7808	0.7808
Echinococcus granulosus	SH2 motif	0.0076	0.0194	0.0194
Echinococcus multilocularis	NCK adaptor protein	0.0151	0.7808	0.7808
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0076	0.0194	0.0194
Echinococcus multilocularis	SHC transforming protein 3	0.0076	0.0194	0.0194
Schistosoma mansoni	tyrosine kinase	0.0172	1	1
Echinococcus granulosus	phosphatidylinositol 3 kinase regulatory subunit	0.0076	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Brugia malayi	hypothetical protein	0.0098	0.2386	0.2386
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0098	0.2386	0.2386
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Brugia malayi	Protein kinase domain containing protein	0.0098	0.2386	0.2386
Trichomonas vaginalis	p67phox protein, putative	0.0074	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0098	0.2386	0.2386
Schistosoma mansoni	hypothetical protein	0.0076	0.0194	0.0194
Schistosoma mansoni	tensin-related	0.0076	0.0194	0.0194
Schistosoma mansoni	tensin	0.0076	0.0194	0.0194
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0076	0.0194	0.0812
Echinococcus multilocularis	SH2 motif	0.0076	0.0194	0.0194
Echinococcus granulosus	expressed conserved protein	0.0076	0.0194	0.0194
Echinococcus granulosus	guanine nucleotide exchange factor VAV2	0.0076	0.0194	0.0194
Echinococcus multilocularis	suppressor of cytokine signaling 7	0.0076	0.0194	0.0194
Echinococcus granulosus	tensin	0.0076	0.0194	0.0194
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0172	1	1
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0076	0.0194	0.0194
Brugia malayi	SH2 domain containing protein	0.0076	0.0194	0.0194
Brugia malayi	Variant SH3 domain containing protein	0.0151	0.7808	0.7808
Schistosoma mansoni	nck2/grb4	0.0151	0.7808	0.7808
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Echinococcus multilocularis	suppressor of cytokine signaling 6	0.0076	0.0194	0.0194
Echinococcus multilocularis	tensin	0.0076	0.0194	0.0194
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0151	0.7808	0.7808
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0172	1	1
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0172	1	1
Echinococcus multilocularis	SH2 domain containing adapter protein F	0.0076	0.0194	0.0194
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0076	0.0194	0.0194
Trypanosoma brucei	conserved protein	0.0074	0	0.5
Echinococcus multilocularis	phosphatidylinositol 3 kinase regulatory subunit	0.0076	0.0194	0.0194
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0076	0.0194	0.0194
Echinococcus multilocularis	tensin	0.0076	0.0194	0.0194
Schistosoma mansoni	tensin	0.0076	0.0194	0.0194
Echinococcus multilocularis	SH2 domain containing protein 7	0.0076	0.0194	0.0194
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0098	0.2386	0.2386
Echinococcus granulosus	SH2 domain containing adapter protein F	0.0076	0.0194	0.0194
Brugia malayi	cytokine inducible SH2-containing protein 5	0.0076	0.0194	0.0194
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0098	0.2386	0.2386
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0098	0.2386	0.2386
Schistosoma mansoni	chimerin-related rho-gtpase-activating protein	0.0076	0.0194	0.0194
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0	0.5
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0172	1	1
Echinococcus granulosus	tyrosine kinase	0.0098	0.2386	0.2386
Schistosoma mansoni	tyrosine kinase	0.0172	1	1
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0172	1	1
Loa Loa (eye worm)	TK/ABL protein kinase	0.0098	0.2386	0.2386
Brugia malayi	Protein kinase domain containing protein	0.0098	0.2386	0.2386
Schistosoma mansoni	serine/threonine protein kinase	0.0096	0.2192	0.2192
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0	0.5
Schistosoma mansoni	tyrosine kinase	0.0172	1	1
Schistosoma mansoni	suppressor of cytokine signaling	0.0076	0.0194	0.0194
Schistosoma mansoni	hypothetical protein	0.0076	0.0194	0.0194
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0172	1	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Echinococcus multilocularis	SH2 motif	0.0076	0.0194	0.0194
Echinococcus granulosus	N chimaerin	0.0076	0.0194	0.0194
Schistosoma mansoni	tensin-related	0.0076	0.0194	0.0194
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0	0.5
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Echinococcus granulosus	SH2 motif	0.0076	0.0194	0.0194
Echinococcus granulosus	tyrosine kinase	0.0098	0.2386	0.2386
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0	0.5
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0076	0.0194	0.0194
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0098	0.2386	0.2386
Brugia malayi	SH2 domain containing protein	0.0076	0.0194	0.0194
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Echinococcus granulosus	c src tyrosine kinase	0.0172	1	1
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0172	1	1
Schistosoma mansoni	SH2A	0.0076	0.0194	0.0194
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0098	0.2386	0.2386
Brugia malayi	SRC-1	0.0172	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0076	0.0194	0.0194
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0098	0.2386	0.2386
Leishmania major	hypothetical protein, conserved	0.0074	0	0.5
Echinococcus granulosus	growth factor receptor bound protein 2	0.0151	0.7808	0.7808
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Brugia malayi	tRNA modification GTPase TrmE family protein	0.0076	0.0194	0.0194
Trypanosoma cruzi	hypothetical protein, conserved	0.0074	0	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0172	1	1
Schistosoma mansoni	suppressor of cytokine signaling	0.0076	0.0194	0.0194
Onchocerca volvulus		0.0076	0.0194	0.0812
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0172	1	1
Brugia malayi	Protein kinase domain containing protein	0.0098	0.2386	0.2386
Onchocerca volvulus		0.0076	0.0194	0.0812
Brugia malayi	Protein kinase domain containing protein	0.0098	0.2386	0.2386
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0172	1	1
Schistosoma mansoni	tyrosine kinase	0.0172	1	1
Loa Loa (eye worm)	TK protein kinase	0.0098	0.2386	0.2386
Schistosoma mansoni	adapter molecule crk	0.0151	0.7808	0.7808
Echinococcus granulosus	tyrosine protein kinase shark	0.0098	0.2386	0.2386
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0151	0.7808	0.7808
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Onchocerca volvulus		0.0076	0.0194	0.0812
Echinococcus multilocularis	tyrosine protein kinase shark	0.0098	0.2386	0.2386
Echinococcus multilocularis	tyrosine kinase	0.0098	0.2386	0.2386
Schistosoma mansoni	GTPase activating protein	0.0076	0.0194	0.0194
Echinococcus granulosus	SH2 domain containing protein 7	0.0076	0.0194	0.0194
Echinococcus granulosus	suppressor of cytokine signaling 6	0.0076	0.0194	0.0194
Echinococcus granulosus	tyrosine protein kinase Srms	0.0098	0.2386	0.2386
Trichomonas vaginalis	conserved hypothetical protein	0.0074	0	0.5
Brugia malayi	RhoGAP domain containing protein	0.0076	0.0194	0.0194
Onchocerca volvulus	Suppressor of cytokine signaling at 36E homolog	0.0076	0.0194	0.0812
Brugia malayi	SH2 domain containing protein	0.0076	0.0194	0.0194
Schistosoma mansoni	growth factor receptor-bound protein	0.0151	0.7808	0.7808
Loa Loa (eye worm)	SH2 domain-containing protein	0.0076	0.0194	0.0194
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0172	1	1
Onchocerca volvulus		0.0098	0.2386	1
Entamoeba histolytica	SH2 domain containing protein	0.0076	0.0194	0.0812
Loa Loa (eye worm)	TK/FER protein kinase	0.0098	0.2386	0.2386
Brugia malayi	Variant SH3 domain containing protein	0.0076	0.0194	0.0194
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0076	0.0194	0.0194
Onchocerca volvulus		0.0098	0.2386	1
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Schistosoma mansoni	shc transforming protein	0.0076	0.0194	0.0194
Schistosoma mansoni	vav2	0.0076	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Loa Loa (eye worm)	RhoGAP domain-containing protein	0.0076	0.0194	0.0194
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0098	0.2386	0.2386
Entamoeba histolytica	protein kinase, putative	0.0076	0.0194	0.0812
Trypanosoma cruzi	paraflagellar rod protein 5, putative	0.0074	0	0.5
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0098	0.2386	0.2386
Onchocerca volvulus		0.0098	0.2386	1
Loa Loa (eye worm)	SH2 domain-containing protein	0.0076	0.0194	0.0194
Brugia malayi	Tensin	0.0076	0.0194	0.0194
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0151	0.7808	0.7808
Loa Loa (eye worm)	hypothetical protein	0.0076	0.0194	0.0194
Brugia malayi	Protein kinase domain containing protein	0.0098	0.2386	0.2386
Onchocerca volvulus		0.0076	0.0194	0.0812
Echinococcus granulosus	NCK adaptor protein	0.0151	0.7808	0.7808
Schistosoma mansoni	signal transduction protein lnk-related	0.0076	0.0194	0.0194

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 4.4 uM	Influence of the compound on the doubling of activated partial human thromboplastin time(APTT)	ChEMBL.	10201839
Activity (functional)	= 4.4 uM	Influence of the compound on the doubling of activated partial human thromboplastin time(APTT)	ChEMBL.	10201839
AUC c (ADMET)	= 15	Bioavailabilty of the compound expressed as the area under curve of rat carotid artery	ChEMBL.	10201839
AUC p (ADMET)	= 46	Bioavailabilty of the compound expressed as the area under curve of rat portal vein	ChEMBL.	10201839
Ki (binding)	= 28 nM	In vitro inhibtion of human thrombin.	ChEMBL.	10201839
Ki (binding)	= 28 nM	In vitro inhibtion of human thrombin.	ChEMBL.	10201839

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: CHEMBL163043

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 279162