TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 813.963 | Formula: C45H47N7O6S
H donors: 6 H acceptors: 6 LogP: 3.45 Rotable bonds: 9
Rule of 5 violations (Lipinski): 3
SMILES: O=C1NCc2cccc(c2)C[C@H](NC(=O)[C@@H](Cc2cc(CNC(=O)Cc3ccc(C1)cc3)ccc2)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(cc1)C(=N)N
InChi: 1S/C45H47N7O6S/c46-43(47)38-18-16-32(17-19-38)26-50-44(55)39-22-34-8-4-10-36(20-34)27-48-41(53)24-30-12-14-31(15-13-30)25-42(54)49-28-37-11-5-9-35(21-37)23-40(45(56)51-39)52-59(57,58)29-33-6-2-1-3-7-33/h1-21,39-40,52H,22-29H2,(H3,46,47)(H,48,53)(H,49,54)(H,50,55)(H,51,56)/t39-,40+/m0/s1
InChiKey: UIBUHBYTPNMHCK-IOLBBIBUSA-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
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References
Homo sapiens	plasminogen	Starlite/ChEMBL	References
Homo sapiens	protein C (inactivator of coagulation factors Va and VIIIa)	Starlite/ChEMBL	References
Homo sapiens	kallikrein B, plasma (Fletcher factor) 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	Mastin	Get druggable targets OG5_136757	All targets in OG5_136757
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_136757	All targets in OG5_136757
Echinococcus granulosus	enteropeptidase	Get druggable targets OG5_136757	All targets in OG5_136757
Schistosoma japonicum	ko:K01346 pancreatic elastase II [EC3.4.21.71], putative	Get druggable targets OG5_136757	All targets in OG5_136757
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Echinococcus multilocularis	enteropeptidase	Get druggable targets OG5_136757	All targets in OG5_136757
Echinococcus multilocularis	Mastin	Get druggable targets OG5_136757	All targets in OG5_136757
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Neospora caninum	hypothetical protein	Get druggable targets OG5_134971	All targets in OG5_134971
Toxoplasma gondii	PAN domain-containing protein	Get druggable targets OG5_134971	All targets in OG5_134971
Echinococcus multilocularis	glycoprotein Antigen 5	Get druggable targets OG5_136757	All targets in OG5_136757
Echinococcus granulosus	glycoprotein Antigen 5	Get druggable targets OG5_136757	All targets in OG5_136757

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	Pax transcription factor protein 2	0.0283	0.2392	0.4026
Loa Loa (eye worm)	hypothetical protein	0.004	0.0075	0.0075
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Onchocerca volvulus		0.004	0.0075	0.0314
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Brugia malayi	Tyrosine-protein kinase abl-1	0.0654	0.5942	1
Loa Loa (eye worm)	hypothetical protein	0.004	0.0075	0.0075
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0035	0.0025	0.0025
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0059	0.0251	0.0423
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0035	0.0025	0.0025
Toxoplasma gondii	hypothetical protein	0.004	0.0075	0.0231
Loa Loa (eye worm)	hypothetical protein	0.004	0.0075	0.0075
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0035	0.0025	0.0025
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Toxoplasma gondii	PAN/Apple domain-containing protein	0.004	0.0075	0.0231
Loa Loa (eye worm)	TK/ABL protein kinase	0.1079	1	1
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Loa Loa (eye worm)	hypothetical protein	0.004	0.0074	0.0074
Brugia malayi	SRC-1	0.0035	0.0025	0.0042
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.1079	1	1
Onchocerca volvulus		0.004	0.0075	0.0314
Echinococcus granulosus	Mastin	0.0063	0.0298	0.0298
Loa Loa (eye worm)	hypothetical protein	0.004	0.0075	0.0075
Onchocerca volvulus		0.004	0.0075	0.0314
Toxoplasma gondii	hypothetical protein	0.004	0.0075	0.0231
Toxoplasma gondii	kringle domain-containing protein	0.0048	0.0149	0.0458
Loa Loa (eye worm)	hypothetical protein	0.004	0.0075	0.0075
Onchocerca volvulus		0.004	0.0075	0.0314
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0075	0.0231
Toxoplasma gondii	microneme protein MIC4	0.004	0.0075	0.0231
Schistosoma mansoni	tyrosine kinase	0.0035	0.0025	0.0025
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0035	0.0025	0.0025
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Onchocerca volvulus		0.004	0.0075	0.0314
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0035	0.0025	0.0025
Echinococcus multilocularis	enteropeptidase	0.0063	0.0298	0.0298
Onchocerca volvulus		0.004	0.0075	0.0314
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0059	0.0251	0.0423
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0035	0.0025	0.0025
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0075	0.0075
Echinococcus multilocularis	c src tyrosine kinase	0.0035	0.0025	0.0025
Trypanosoma cruzi	hypothetical protein, conserved	0.0048	0.0149	0.5
Giardia lamblia	DNA repair protein RAD52	0.0408	0.3593	0.5
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0035	0.0025	0.0025
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0035	0.0025	0.0025
Toxoplasma gondii	1,3(4)-beta-glucanase	0.004	0.0075	0.0231
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0035	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0059	0.0251	0.0251
Toxoplasma gondii	microneme protein MIC17C	0.004	0.0075	0.0231
Schistosoma mansoni	hypothetical protein	0.004	0.0074	0.0075
Schistosoma mansoni	tyrosine kinase	0.0035	0.0025	0.0025
Echinococcus multilocularis	glycoprotein Antigen 5	0.0063	0.0298	0.0298
Schistosoma mansoni	hypothetical protein	0.0048	0.0149	0.0151
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0035	0.0025	0.0025
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0075	0.0231
Plasmodium falciparum	cysteine repeat modular protein 1	0.0048	0.0149	0.5
Toxoplasma gondii	microneme protein MIC17A	0.004	0.0075	0.0231
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0035	0.0025	0.0025
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0075	0.0075
Brugia malayi	Protein kinase domain containing protein	0.0052	0.0191	0.0321
Onchocerca volvulus		0.004	0.0075	0.0314
Schistosoma mansoni	tyrosine kinase	0.0035	0.0025	0.0025
Echinococcus multilocularis	tyrosine protein kinase Abl	0.044	0.3894	0.3894
Onchocerca volvulus		0.0048	0.0149	0.0624
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Brugia malayi	Kringle domain containing protein	0.0048	0.0149	0.0251
Leishmania major	hypothetical protein, conserved	0.0048	0.0149	0.5
Toxoplasma gondii	microneme protein MIC17B	0.004	0.0075	0.0231
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0035	0.0025	0.0025
Echinococcus granulosus	glycoprotein Antigen 5	0.0063	0.0298	0.0298
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0075	0.0075
Echinococcus multilocularis	Mastin	0.0063	0.0298	0.0298
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0035	0.0025	0.0025
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0075	0.0231
Onchocerca volvulus		0.004	0.0075	0.0314
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0063	0.0298	0.0303
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0035	0.0025	0.0025
Toxoplasma gondii	PAN domain-containing protein	0.004	0.0075	0.0231
Entamoeba histolytica	DNA repair and recombination protein RAD52, putative	0.0408	0.3593	1
Brugia malayi	Tyrosine-protein kinase abl-1	0.044	0.3894	0.6554
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0035	0.0025	0.0025
Toxoplasma gondii	subtilisin SUB12	0.004	0.0075	0.0231
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.326	1
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0035	0.0025	0.0025
Onchocerca volvulus		0.0283	0.2392	1
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0075	0.0075
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0059	0.0251	0.0251
Onchocerca volvulus		0.004	0.0075	0.0314
Loa Loa (eye worm)	hypothetical protein	0.0409	0.3602	0.3602
Loa Loa (eye worm)	SRC-1	0.0035	0.0025	0.0025
Onchocerca volvulus		0.004	0.0075	0.0314
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0035	0.0025	0.0025
Onchocerca volvulus		0.004	0.0075	0.0314
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0035	0.0025	0.0025
Echinococcus granulosus	enteropeptidase	0.0063	0.0298	0.0298
Toxoplasma gondii	PAN domain-containing protein	0.0373	0.326	1
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Schistosoma mansoni	tyrosine kinase	0.1063	0.9852	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0149	0.0149
Echinococcus multilocularis	tissue type plasminogen activator	0.0048	0.0149	0.0149
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0048	0.0149	0.5
Brugia malayi	PAN domain containing protein	0.004	0.0075	0.0127
Loa Loa (eye worm)	hypothetical protein	0.004	0.0075	0.0075
Loa Loa (eye worm)	hypothetical protein	0.004	0.0075	0.0075
Toxoplasma gondii	microneme protein, putative	0.004	0.0075	0.0231
Loa Loa (eye worm)	pax transcription factor protein 2	0.0283	0.2392	0.2392
Echinococcus granulosus	c src tyrosine kinase	0.0035	0.0025	0.0025
Loa Loa (eye worm)	PAN domain-containing protein	0.004	0.0075	0.0075
Loa Loa (eye worm)	TK/ROR protein kinase	0.0052	0.0191	0.0191
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0035	0.0025	0.0025
Brugia malayi	latrophilin 2 splice variant baaae	0.004	0.0074	0.0125
Schistosoma mansoni	tyrosine kinase	0.0035	0.0025	0.0025
Echinococcus granulosus	tissue type plasminogen activator	0.0048	0.0149	0.0149
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0035	0.0025	0.0025

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 6.9 nM	Inhibition of plasmin by dixon plot method	ChEMBL.	22276953
Ki (binding)	= 6.9 nM	BindingDB_Patents: Enzyme Assay. The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)), using a microplate reader (Multiscan Ascent, Thermo Scientific) at 405 nm. The reactions to determine the inhibition of human plasmin and human plasma kallikrein were carried out at 25° C. in 200 µl 50 mM Tris×HCl buffer pH 8.0 (containing 0.154 M NaCl, 2% ethanol and inhibitor in appropriate concentrations) and 25 µl substrate solution. Reactions were started by addition of 50 µl of enzyme solution.	ChEMBL.	No reference
Ki (binding)	= 45.4 nM	Inhibition of thrombin by dixon plot method	ChEMBL.	22276953
Ki (binding)	= 45.4 nM	Enzyme Assay	BINDINGDB.	No reference
Ki (binding)	= 136 nM	Inhibition of plasma kallikrein by dixon plot method	ChEMBL.	22276953
Ki (binding)	= 136 nM	Enzyme Assay	BINDINGDB.	No reference
Ki (binding)	= 152 nM	Inhibition of factor 10a by dixon plot method	ChEMBL.	22276953
Ki (binding)	= 152 nM	BindingDB_Patents: Enzyme Assay. The inhibition constants for human plasmin (h plasmin), human plasma kallikrein (h PK), thrombin and factor Xa were determined in analogy to a previously disclosed method (Stürzebecher et al., J. Med. Chem., 40, 3091-3099 (1997)), using a microplate reader (Multiscan Ascent, Thermo Scientific) at 405 nm. The reactions to determine the inhibition of human plasmin and human plasma kallikrein were carried out at 25° C. in 200 uL 50 mM Tris×HCl buffer pH 8.0 (containing 0.154 M NaCl, 2% ethanol and inhibitor in appropriate concentrations) and 25 uL substrate solution. Reactions were started by addition of 50 uL of enzyme solution.	ChEMBL.	No reference
Ki (binding)	= 564 nM	Inhibition of activated protein C by dixon plot method	ChEMBL.	22276953

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: CHEMBL2016868

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 1639714