TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 596.701 | Formula: C28H36N8O5S
H donors: 6 H acceptors: 5 LogP: 2.76 Rotable bonds: 20
Rule of 5 violations (Lipinski): 3
SMILES: NC(=N)NCCC[C@@H](C(=O)c1nccs1)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc1ccccc1)NNC(=O)c1ccco1
InChi: 1S/C28H36N8O5S/c1-17(2)22(26(40)33-19(10-6-12-32-28(29)30)23(37)27-31-13-15-42-27)34-24(38)20(16-18-8-4-3-5-9-18)35-36-25(39)21-11-7-14-41-21/h3-5,7-9,11,13-15,17,19-20,22,35H,6,10,12,16H2,1-2H3,(H,33,40)(H,34,38)(H,36,39)(H4,29,30,32)/t19-,20-,22-/m0/s1
InChiKey: FUXXMQBZGSJJCR-ONTIZHBOSA-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 XI	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
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
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

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	microtubule associated protein 2	0.0686	0.8441	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0075	0.0514	0.3581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Echinococcus granulosus	cysteine protease	0.0075	0.0514	0.0609
Onchocerca volvulus		0.015	0.1485	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Plasmodium vivax	unspecified product	0.0048	0.0163	0.1138
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Loa Loa (eye worm)	hypothetical protein	0.0122	0.1116	0.7516
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	0.1435	1
Leishmania major	cathepsin L-like protease	0.0146	0.1435	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0146	0.1435	0.966
Schistosoma mansoni	cathepsin F (C01 family)	0.0098	0.0807	0.0956
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Brugia malayi	Cathepsin L-like precursor	0.0048	0.0163	0.1099
Onchocerca volvulus		0.0146	0.1435	0.966
Loa Loa (eye worm)	cysteine protease	0.0146	0.1435	0.966
Trypanosoma cruzi	cysteine peptidase, putative	0.0146	0.1435	1
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.0514	0.3459
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	0.1435	1
Plasmodium vivax	vivapain-2	0.0146	0.1435	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0048	0.0163	0.1138
Onchocerca volvulus	Cathepsin L homolog	0.0146	0.1435	0.966
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Mycobacterium leprae	conserved hypothetical protein	0.0036	0	0.5
Trypanosoma cruzi	cysteine peptidase, putative	0.0146	0.1435	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0146	0.1435	0.17
Onchocerca volvulus		0.0146	0.1435	0.966
Leishmania major	cathepsin L-like protease	0.0146	0.1435	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0075	0.0514	0.0609
Mycobacterium ulcerans	beta-lactamase	0.0036	0	0.5
Plasmodium vivax	vivapain-1	0.0075	0.0514	0.3581
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.4161	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0075	0.0514	0.3581
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0146	0.1435	0.1435
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0048	0.0163	0.1099
Schistosoma mansoni	cathepsin F (C01 family)	0.0146	0.1435	0.17
Brugia malayi	Cathepsin L-like precursor	0.0098	0.0807	0.5432
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0807	0.5432
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0229	0.2504	1
Brugia malayi	Papain family cysteine protease containing protein	0.0075	0.0514	0.3459
Echinococcus multilocularis	cysteine protease	0.0146	0.1435	0.1435
Trypanosoma cruzi	cysteine protease, putative	0.0075	0.0514	0.3581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0163	0.1099
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.005	0.0179	0.1203
Loa Loa (eye worm)	hypothetical protein	0.005	0.0179	0.1203
Echinococcus multilocularis	cathepsin L cysteine protease	0.0146	0.1435	0.1435
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0048	0.0163	0.1138
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0098	0.0807	0.5432
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	0.1435	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0514	0.3581
Onchocerca volvulus		0.0146	0.1435	0.966
Onchocerca volvulus		0.0146	0.1435	0.966
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0807	0.5432
Leishmania major	cathepsin L-like protease	0.0146	0.1435	1
Brugia malayi	Papain family cysteine protease containing protein	0.0146	0.1435	0.966
Loa Loa (eye worm)	hypothetical protein	0.0122	0.1116	0.7516
Onchocerca volvulus		0.0146	0.1435	0.966
Echinococcus granulosus	cathepsin L cysteine protease	0.0075	0.0514	0.0609
Entamoeba histolytica	cysteine protease, putative	0.0146	0.1435	1
Echinococcus granulosus	cathepsin l1	0.0098	0.0807	0.0956
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Echinococcus multilocularis	cathepsin L	0.0075	0.0514	0.0514
Leishmania major	cathepsin L-like protease	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0807	0.5624
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.005	0.0179	0.1203
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0098	0.0807	0.5624
Leishmania major	cathepsin L-like protease	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	0.1435	1
Toxoplasma gondii	PAN domain-containing protein	0.0356	0.4161	1
Plasmodium vivax	vivapain-2	0.0146	0.1435	1
Mycobacterium leprae	Probable lipase LipE	0.0036	0	0.5
Trypanosoma cruzi	cruzipain precursor, putative	0.0146	0.1435	1
Echinococcus granulosus	cathepsin l1	0.0146	0.1435	0.17
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	0.1435	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0146	0.1435	0.1435
Loa Loa (eye worm)	hypothetical protein	0.0146	0.1435	0.966
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0075	0.0514	0.0609
Brugia malayi	Cathepsin L-like precursor	0.0146	0.1435	0.966
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0075	0.0514	0.0609
Brugia malayi	Cathepsin L-like precursor	0.0098	0.0807	0.5432
Plasmodium vivax	unspecified product	0.0075	0.0514	0.3581
Mycobacterium ulcerans	lipase LipD	0.0036	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Schistosoma mansoni	microtubule-associated protein tau	0.0686	0.8441	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	0.1435	1
Brugia malayi	Cathepsin L-like precursor	0.0146	0.1435	0.966
Leishmania major	cathepsin L-like protease	0.0146	0.1435	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Onchocerca volvulus	Huntingtin homolog	0.0122	0.1116	0.7516
Entamoeba histolytica	cysteine proteinase, putative	0.0098	0.0807	0.3182
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0163	0.1099
Brugia malayi	Calcitonin receptor-like protein seb-1	0.005	0.0179	0.1203
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0514	0.3581
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0146	0.1435	0.17
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0146	0.1435	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0	0.5
Loa Loa (eye worm)	ctsf protein	0.0146	0.1435	0.966
Trypanosoma cruzi	cysteine proteinase, putative	0.0075	0.0514	0.3581
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Echinococcus multilocularis	cysteine protease	0.0146	0.1435	0.1435
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0	0.5
Onchocerca volvulus		0.0146	0.1435	0.966
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	0.1435	1
Entamoeba histolytica	cysteine proteinase, putative	0.0146	0.1435	1
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0163	0.1099
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0075	0.0514	0.3581
Brugia malayi	cathepsin L-like precursor	0.0098	0.0807	0.5432
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0146	0.1435	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Brugia malayi	hypothetical protein	0.015	0.1485	1
Leishmania major	cathepsin L-like protease	0.0146	0.1435	1
Onchocerca volvulus		0.0098	0.0807	0.5432
Leishmania major	cysteine peptidase A (CPA)	0.0146	0.1435	1
Loa Loa (eye worm)	hypothetical protein	0.015	0.1485	1
Onchocerca volvulus	Cathepsin L homolog	0.0146	0.1435	0.966
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0146	0.1435	1
Onchocerca volvulus		0.0146	0.1435	0.966
Schistosoma mansoni	cathepsin F (C01 family)	0.0146	0.1435	0.17
Brugia malayi	Cathepsin L-like precursor	0.0146	0.1435	0.966
Brugia malayi	Cathepsin L-like precursor	0.0146	0.1435	0.966
Leishmania major	cathepsin L-like protease	0.0146	0.1435	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0146	0.1435	0.966
Brugia malayi	cathepsin L-like cysteine proteinase, identical	0.0048	0.0163	0.1099
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0146	0.1435	1
Entamoeba histolytica	cysteine proteinase, putative	0.0146	0.1435	1
Onchocerca volvulus	Huntingtin homolog	0.0122	0.1116	0.7516
Plasmodium vivax	vivapain-3	0.0075	0.0514	0.3581
Brugia malayi	Cathepsin L-like precursor	0.0146	0.1435	0.966
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0098	0.0807	0.5624
Echinococcus granulosus	cathepsin L	0.0075	0.0514	0.0609
Brugia malayi	hypothetical protein	0.0122	0.1116	0.7516
Trypanosoma cruzi	cysteine peptidase, putative	0.0146	0.1435	1
Onchocerca volvulus	Cathepsin F homolog	0.0146	0.1435	0.966
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0146	0.1435	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0075	0.0514	0.3581
Mycobacterium ulcerans	hypothetical protein	0.0036	0	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0075	0.0514	0.3581
Echinococcus multilocularis	microtubule associated protein 2	0.0686	0.8441	0.8441
Schistosoma mansoni	cathepsin s	0.0048	0.0163	0.0193
Echinococcus multilocularis	cathepsin L cysteine protease	0.0146	0.1435	0.1435
Loa Loa (eye worm)	hypothetical protein	0.0098	0.0807	0.5432
Loa Loa (eye worm)	fibroinase	0.0146	0.1435	0.966
Brugia malayi	Cathepsin L-like precursor	0.0146	0.1435	0.966
Brugia malayi	cathepsin F-like cysteine proteinase	0.0048	0.0163	0.1099
Toxoplasma gondii	cathepsin CPL	0.0146	0.1435	0.3448

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)		Inhibition of thrombin	ChEMBL.	17181160
IC50 (binding)		Inhibition of factor 10a	ChEMBL.	17181160
IC50 (binding)	0	Inhibition of factor 10a	ChEMBL.	17181160
IC50 (binding)	0	Inhibition of thrombin	ChEMBL.	17181160
IC50 (binding)	= 2200 nM	Inhibition of factor 11a	ChEMBL.	17181160
IC50 (binding)	= 2200 nM	Inhibition of factor 11a	ChEMBL.	17181160

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: CHEMBL384891

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 409051