TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 551.72 | Formula: C31H45N5O4
H donors: 4 H acceptors: 4 LogP: 3.06 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: O=C([C@H]1CCCN1C(=O)[C@@H]1NCC[C@@H]2[C@H]1CCCC2)N[C@H](C(=O)C(=O)NCc1ccccc1)CC1CCNCC1
InChi: 1S/C31H45N5O4/c37-28(30(39)34-20-22-7-2-1-3-8-22)25(19-21-12-15-32-16-13-21)35-29(38)26-11-6-18-36(26)31(40)27-24-10-5-4-9-23(24)14-17-33-27/h1-3,7-8,21,23-27,32-33H,4-6,9-20H2,(H,34,39)(H,35,38)/t23-,24-,25+,26-,27-/m1/s1
InChiKey: WJAVJDNRILGCRZ-IURCNINISA-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

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
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0402	1	1
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0083	0.1073	0.1073
Mycobacterium ulcerans	hypoxanthine-guanine phosphoribosyltransferase Hpt	0.0192	0.4117	0.4117
Plasmodium falciparum	purine nucleoside phosphorylase	0.0083	0.1073	0.2606
Loa Loa (eye worm)	CMGC/MAPK/ERK1 protein kinase	0.0171	0.354	0.4616
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.1073
Toxoplasma gondii	phosphorylase family protein	0.0083	0.1073	0.2606
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0402	1	1
Giardia lamblia	Kinase, CMGC MAPK	0.0171	0.354	0.354
Brugia malayi	uridine phosphorylase family protein	0.0083	0.1073	0.1073
Loa Loa (eye worm)	hypothetical protein	0.0319	0.7669	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0171	0.354	0.8598
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0083	0.1073	0.1073
Onchocerca volvulus		0.0192	0.4117	0.4117
Echinococcus granulosus	purine nucleoside phosphorylase	0.0402	1	1
Wolbachia endosymbiont of Brugia malayi	orotate phosphoribosyltransferase	0.0045	0	0.5
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0192	0.4117	1
Treponema pallidum	uridine phosphorylase (udp)	0.0083	0.1073	1
Mycobacterium leprae	Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho	0.0147	0.2858	0.2858
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0192	0.4117	1
Chlamydia trachomatis	AMP nucleosidase	0.0083	0.1073	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0402	1	1
Echinococcus granulosus	uridine phosphorylase 1	0.0083	0.1073	0.1073
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0192	0.4117	0.4117
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0083	0.1073	1
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0192	0.4117	0.4117
Leishmania major	methylthioadenosine phosphorylase, putative	0.0083	0.1073	0.2606
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.1073
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0083	0.1073	0.1073
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0192	0.4117	1
Leishmania major	mitogen activated protein kinase, putative,map kinase, putative	0.0171	0.354	0.8598
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.2606
Trypanosoma brucei	protein kinase, putative	0.0171	0.354	0.8598
Toxoplasma gondii	phosphorylase family protein	0.0083	0.1073	0.2606
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0319	0.7669	0.7669
Trypanosoma brucei	methylthioadenosine phosphorylase, putative	0.0083	0.1073	0.2606
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0083	0.1073	0.2606
Brugia malayi	MTAP	0.0083	0.1073	0.1073
Toxoplasma gondii	hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT	0.0192	0.4117	1
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.1073	0.1073
Schistosoma mansoni	serine/threonine protein kinase	0.0171	0.354	0.354
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0192	0.4117	1
Leishmania major	xanthine phosphoribosyltransferase	0.0192	0.4117	1
Treponema pallidum	pfs protein (pfs)	0.0083	0.1073	1
Trypanosoma brucei	uridine phosphorylase	0.0083	0.1073	0.2606
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0402	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.1073
Trichomonas vaginalis	CMGC family protein kinase	0.0171	0.354	0.354
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0083	0.1073	0.1073
Trichomonas vaginalis	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0192	0.4117	0.4117
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0319	0.7669	0.7669
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0083	0.1073	0.5
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0192	0.4117	1
Mycobacterium tuberculosis	Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor	0.0147	0.2858	0.2858
Schistosoma mansoni	purine nucleoside phosphorylase	0.0402	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0402	1	1
Echinococcus multilocularis	uridine phosphorylase 1	0.0083	0.1073	0.1073
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.1073
Toxoplasma gondii	CMGC kinase, MAPK family (ERK) MAPK-1	0.0171	0.354	0.8598
Echinococcus granulosus	hypoxanthine guanine phosphoribosyltransferase	0.0192	0.4117	0.4117
Echinococcus multilocularis	hypoxanthine guanine phosphoribosyltransferase	0.0192	0.4117	0.4117
Echinococcus multilocularis	mitogen activated protein kinase 3	0.0171	0.354	0.354
Trypanosoma cruzi	mitogen activated protein kinase 4, putative	0.0171	0.354	0.8598
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0083	0.1073	0.2606
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0192	0.4117	0.4117
Echinococcus granulosus	purine nucleoside phosphorylase	0.0402	1	1
Giardia lamblia	Guanine phosphoribosyltransferase	0.0192	0.4117	0.4117
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0319	0.7669	0.7669
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0083	0.1073	0.2606
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0402	1	1
Plasmodium falciparum	hypoxanthine-guanine phosphoribosyltransferase	0.0192	0.4117	1
Echinococcus granulosus	mitogen activated protein kinase	0.0171	0.354	0.354
Schistosoma mansoni	uridine phosphorylase	0.0083	0.1073	0.1073
Mycobacterium leprae	probable uridine phosphorylase	0.0083	0.1073	0.1073
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0402	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0402	1	1
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0083	0.1073	0.1073
Echinococcus granulosus	purine nucleoside phosphorylase	0.0402	1	1
Trichomonas vaginalis	CMGC family protein kinase	0.0171	0.354	0.354
Loa Loa (eye worm)	uridine phosphorylase	0.0083	0.1073	0.1399
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0083	0.1073	0.2606
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0083	0.1073	0.1073
Echinococcus granulosus	purine nucleoside phosphorylase	0.0402	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.5
Leishmania major	mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440	0.0171	0.354	0.8598
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.5
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0402	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.5
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0083	0.1073	0.1073
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0402	1	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0083	0.1073	0.2606
Trichomonas vaginalis	CMGC family protein kinase	0.0171	0.354	0.354
Entamoeba histolytica	hypothetical protein	0.0083	0.1073	0.5
Echinococcus multilocularis	mitogen activated protein kinase	0.0171	0.354	0.354
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0083	0.1073	0.1399
Wolbachia endosymbiont of Brugia malayi	amidophosphoribosyltransferase	0.0045	0	0.5
Schistosoma mansoni	purine nucleoside phosphorylase	0.0402	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0402	1	1
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0083	0.1073	0.2606
Brugia malayi	Phosphoribosyl transferase domain containing protein	0.0192	0.4117	0.4117
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.5
Trypanosoma cruzi	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0192	0.4117	1
Giardia lamblia	5-methylthioadenosine nucleosidase, S-adenosylhomocysteine nucleosidase	0.0083	0.1073	0.1073
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0402	1	1
Echinococcus granulosus	mitogen activated protein kinase 3	0.0171	0.354	0.354
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0083	0.1073	0.1073
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.1073
Echinococcus granulosus	purine nucleoside phosphorylase	0.0402	1	1
Plasmodium vivax	hypoxanthine-guanine phosphoribosyltransferase, putative	0.0192	0.4117	1
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0083	0.1073	0.1073
Trypanosoma brucei	hypoxanthine-guanine phosphoribosyltransferase	0.0192	0.4117	1
Brugia malayi	MAP kinase sur-1	0.0171	0.354	0.354
Trichomonas vaginalis	conserved hypothetical protein	0.0083	0.1073	0.1073
Giardia lamblia	UPL-1	0.0083	0.1073	0.1073
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.1073
Mycobacterium tuberculosis	Hypothetical protein	0.0083	0.1073	0.1073
Leishmania major	nucleoside phosphorylase-like protein	0.0083	0.1073	0.2606
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0083	0.1073	0.1073
Trichomonas vaginalis	CMGC family protein kinase	0.0171	0.354	0.354
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0402	1	1
Trypanosoma cruzi	mitogen-activated protein kinase 11, putative	0.0171	0.354	0.8598
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0402	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0402	1	1
Trypanosoma cruzi	mitogen activated protein kinase 2, putative	0.0171	0.354	0.8598
Leishmania major	hypoxanthine-guanine phosphoribosyltransferase	0.0192	0.4117	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.5
Schistosoma mansoni	hypoxanthine-guanine phosphoribosyltransferase	0.0192	0.4117	0.4117
Schistosoma mansoni	uridine phosphorylase	0.0083	0.1073	0.1073
Trypanosoma brucei	mitogen activated protein kinase 4, putative	0.0171	0.354	0.8598
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0083	0.1073	0.1073

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.048 uM	Inhibitory activity against thrombin with respect to Argatroban	ChEMBL.	10340604
IC50 (binding)	= 0.048 uM	Inhibitory activity against thrombin with respect to Argatroban	ChEMBL.	10340604
IC50 (binding)	= 2.9 uM	Inhibitory activity against Coagulation factor X with respect to Argatroban	ChEMBL.	10340604
IC50 (binding)	= 2.9 uM	Inhibitory activity against Coagulation factor X with respect to Argatroban	ChEMBL.	10340604

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: CHEMBL20614

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 24586