TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 605.607 | Formula: C32H30F3N5O4
H donors: 4 H acceptors: 4 LogP: 5.79 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.NC(=N)c1cccc(c1)Cn1c(cc2c1cccc2O)C(=O)NCCN(c1cccc2c1cccc2)C
InChi: 1S/C30H29N5O2.C2HF3O2/c1-34(25-12-5-9-21-8-2-3-11-23(21)25)16-15-33-30(37)27-18-24-26(13-6-14-28(24)36)35(27)19-20-7-4-10-22(17-20)29(31)32;3-2(4,5)1(6)7/h2-14,17-18,36H,15-16,19H2,1H3,(H3,31,32)(H,33,37);(H,6,7)
InChiKey: YXKRCWXMUXHIAK-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
Homo sapiens	coagulation factor X	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
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Leishmania major	cathepsin L-like protease	0.0233	0.41	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Brugia malayi	Cathepsin L-like precursor	0.0233	0.41	0.41
Onchocerca volvulus		0.0161	0.2438	0.5946
Schistosoma mansoni	cathepsin F (C01 family)	0.0233	0.41	0.41
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0127	0.1662	0.1662
Brugia malayi	Cathepsin L-like precursor	0.0161	0.2438	0.2438
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0233	0.41	0.41
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0233	0.41	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0425	0.0425
Leishmania major	cathepsin L-like protease	0.0233	0.41	1
Entamoeba histolytica	cysteine protease, putative	0.0233	0.41	1
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Plasmodium vivax	unspecified product	0.0073	0.0425	0.1037
Brugia malayi	Papain family cysteine protease containing protein	0.0127	0.1662	0.1662
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0073	0.0425	0.0425
Onchocerca volvulus		0.0233	0.41	1
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Loa Loa (eye worm)	fibroinase	0.0233	0.41	0.41
Onchocerca volvulus	Cathepsin F homolog	0.0233	0.41	1
Leishmania major	cathepsin L-like protease	0.0233	0.41	1
Loa Loa (eye worm)	hypothetical protein	0.0161	0.2438	0.2438
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Trypanosoma cruzi	cruzipain precursor, putative	0.0073	0.0425	0.0425
Leishmania major	cathepsin L-like protease	0.0233	0.41	1
Onchocerca volvulus		0.0233	0.41	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0491	1	1
Brugia malayi	Cathepsin L-like precursor	0.0233	0.41	0.41
Echinococcus multilocularis	cathepsin b	0.0491	1	1
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0161	0.2438	0.5946
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0233	0.41	1
Brugia malayi	cathepsin L-like precursor	0.0161	0.2438	0.2438
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0233	0.41	1
Brugia malayi	Papain family cysteine protease containing protein	0.0233	0.41	0.41
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0127	0.1662	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0233	0.41	1
Entamoeba histolytica	cysteine proteinase 2	0.0127	0.1662	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0127	0.1662	0.1662
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Entamoeba histolytica	cysteine proteinase, putative	0.0127	0.1662	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0127	0.1662	0.1662
Trypanosoma cruzi	cysteine peptidase, putative	0.0233	0.41	0.41
Entamoeba histolytica	cysteine proteinase, putative	0.0233	0.41	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0491	1	1
Loa Loa (eye worm)	hypothetical protein	0.0491	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Loa Loa (eye worm)	ctsf protein	0.0233	0.41	0.41
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0233	0.41	0.41
Plasmodium vivax	vivapain-3	0.0127	0.1662	0.4054
Echinococcus granulosus	cathepsin l1	0.0233	0.41	0.41
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0233	0.41	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0233	0.41	1
Echinococcus granulosus	cathepsin L	0.0127	0.1662	0.1662
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0233	0.41	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0233	0.41	0.41
Toxoplasma gondii	cathepsin CPL	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Plasmodium vivax	unspecified product	0.0127	0.1662	0.4054
Echinococcus multilocularis	cysteine protease	0.0233	0.41	0.41
Brugia malayi	cathepsin F-like cysteine proteinase	0.0073	0.0425	0.0425
Onchocerca volvulus		0.0233	0.41	1
Echinococcus multilocularis	cysteine protease	0.0233	0.41	0.41
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.0491	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0189	0.3093	0.5868
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0127	0.1662	0.1662
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Schistosoma mansoni	cathepsin s	0.0073	0.0425	0.0425
Schistosoma mansoni	cathepsin F (C01 family)	0.0233	0.41	0.41
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0189	0.3093	0.3093
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0233	0.41	0.41
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0127	0.1662	0.4054
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0233	0.41	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0233	0.41	0.41
Echinococcus multilocularis	cathepsin L	0.0127	0.1662	0.1662
Onchocerca volvulus		0.0233	0.41	1
Brugia malayi	Cathepsin L-like precursor	0.0161	0.2438	0.2438
Echinococcus multilocularis	cathepsin L cysteine protease	0.0233	0.41	0.41
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0189	0.3093	0.3093
Onchocerca volvulus	Cathepsin L homolog	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Brugia malayi	Cathepsin L-like precursor	0.0073	0.0425	0.0425
Echinococcus multilocularis	cathepsin b	0.0491	1	1
Echinococcus granulosus	cathepsin b	0.0491	1	1
Brugia malayi	Cathepsin L-like precursor	0.0233	0.41	0.41
Brugia malayi	Cathepsin L-like precursor	0.0233	0.41	0.41
Entamoeba histolytica	cysteine proteinase, putative	0.0161	0.2438	0.5946
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0233	0.41	0.41
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0491	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0127	0.1662	0.4054
Plasmodium vivax	vivapain-1	0.0127	0.1662	0.4054
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Trypanosoma cruzi	cysteine peptidase, putative	0.0127	0.1662	0.1662
Leishmania major	cysteine peptidase A (CPA)	0.0233	0.41	1
Onchocerca volvulus		0.0233	0.41	1
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0425	0.0425
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Echinococcus granulosus	cathepsin b	0.0491	1	1
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Trypanosoma cruzi	cysteine proteinase, putative	0.0127	0.1662	0.1662
Trypanosoma cruzi	cysteine peptidase, putative	0.0233	0.41	0.41
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Brugia malayi	Cathepsin L-like precursor	0.0233	0.41	0.41
Plasmodium vivax	vivapain-2	0.0233	0.41	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0161	0.2438	0.2438
Giardia lamblia	Cathepsin B precursor	0.0189	0.3093	1
Entamoeba histolytica	cysteine proteinase, putative	0.0233	0.41	1
Entamoeba histolytica	cysteine proteinase, putative	0.0127	0.1662	0.4054
Leishmania major	cathepsin L-like protease	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0189	0.3093	0.7543
Leishmania major	cathepsin L-like protease	0.0233	0.41	1
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0073	0.0425	0.0425
Trypanosoma cruzi	cysteine peptidase, putative	0.0233	0.41	0.41
Trypanosoma cruzi	cruzipain precursor, putative	0.0233	0.41	0.41
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0233	0.41	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0233	0.41	1
Entamoeba histolytica	cysteine proteinase 1, putative	0.0127	0.1662	0.4054
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Leishmania major	cathepsin L-like protease	0.0233	0.41	1
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Loa Loa (eye worm)	hypothetical protein	0.0161	0.2438	0.2438
Onchocerca volvulus		0.0233	0.41	1
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0491	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0233	0.41	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0233	0.41	0.41
Brugia malayi	Papain family cysteine protease containing protein	0.0127	0.1662	0.1662
Loa Loa (eye worm)	cysteine protease	0.0233	0.41	0.41
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0161	0.2438	0.2438
Onchocerca volvulus		0.0233	0.41	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0233	0.41	0.41
Giardia lamblia	Cathepsin B precursor	0.0189	0.3093	1
Trypanosoma cruzi	cysteine protease, putative	0.0127	0.1662	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0233	0.41	0.41
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0161	0.2438	0.5946
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0161	0.2438	0.2438
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Plasmodium vivax	vivapain-2	0.0233	0.41	1
Echinococcus granulosus	cysteine protease	0.0127	0.1662	0.1662
Onchocerca volvulus	Cathepsin L homolog	0.0233	0.41	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Toxoplasma gondii	cathepsin B	0.0189	0.3093	0.7543
Loa Loa (eye worm)	hypothetical protein	0.0073	0.0425	0.0425
Echinococcus granulosus	cathepsin l1	0.0161	0.2438	0.2438
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0127	0.1662	0.1662
Loa Loa (eye worm)	hypothetical protein	0.0161	0.2438	0.2438
Loa Loa (eye worm)	cathepsin B	0.0189	0.3093	0.3093
Trypanosoma cruzi	cysteine peptidase, putative	0.0073	0.0425	0.0425
Leishmania major	cathepsin L-like protease	0.0233	0.41	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0127	0.1662	0.1662
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0233	0.41	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0233	0.41	1
Entamoeba histolytica	cysteine proteinase, putative	0.0127	0.1662	0.4054
Giardia lamblia	Cathepsin B precursor	0.0189	0.3093	1
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054
Plasmodium falciparum	cysteine proteinase falcipain 1	0.0127	0.1662	0.4054
Brugia malayi	Cathepsin L-like precursor	0.0233	0.41	0.41
Entamoeba histolytica	cysteine protease, putative	0.0127	0.1662	0.4054

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2470 nM	Inhibition of Coagulation factor Xa	ChEMBL.	12061878
Ki (binding)	= 2470 nM	Inhibition of Coagulation factor Xa	ChEMBL.	12061878

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 153582