TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 602.663 | Formula: C26H34N8O7S
H donors: 3 H acceptors: 10 LogP: -2.33 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: N[C@@H]1CC[C@H](CC1)C(C(=O)c1nnnn1CC(=O)O)NC(=O)[C@@H]1CC[C@@H]2N1C(=O)CN(C2)S(=O)(=O)Cc1ccccc1
InChi: 1S/C26H34N8O7S/c27-18-8-6-17(7-9-18)23(24(38)25-29-30-31-33(25)14-22(36)37)28-26(39)20-11-10-19-12-32(13-21(35)34(19)20)42(40,41)15-16-4-2-1-3-5-16/h1-5,17-20,23H,6-15,27H2,(H,28,39)(H,36,37)/t17-,18-,19-,20-,23?/m0/s1
InChiKey: ZJTIEADFPKGRBD-PDMDRRTNSA-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	protease, serine, 1 (trypsin 1)	Starlite/ChEMBL	References
Homo sapiens	coagulation factor II (thrombin)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	Get druggable targets OG5_126639	All targets in OG5_126639
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	Get druggable targets OG5_126639	All targets in OG5_126639
Brugia malayi	Trypsin family protein	Get druggable targets OG5_126639	All targets in OG5_126639
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_126639	All targets in OG5_126639

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Trypsin family protein	protease, serine, 1 (trypsin 1)	247 aa	287 aa	21.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0517	0.2769	0.2769
Schistosoma mansoni	serine/threonine protein kinase	0.0517	0.2769	0.4166
Loa Loa (eye worm)	hypothetical protein	0.0517	0.2769	0.2769
Schistosoma mansoni	serine/threonine protein kinase	0.0517	0.2769	0.4166
Schistosoma mansoni	serine/threonine kinase	0.0517	0.2769	0.4166
Echinococcus granulosus	serine/threonine protein kinase	0.1103	0.6647	1
Trichomonas vaginalis	AGC family protein kinase	0.0517	0.2769	0.2769
Entamoeba histolytica	protein kinase, putative	0.0111	0.0074	0.0074
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0111	0.0074	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0111	0.0074	0.0074
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0993	0.5915	0.8899
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0517	0.2769	0.4166
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0506	0.2695	0.2695
Schistosoma mansoni	serine/threonine protein kinase	0.0517	0.2769	0.4166
Echinococcus granulosus	serine:threonine protein kinase N2	0.0517	0.2769	0.4166
Entamoeba histolytica	PH domain containing protein kinase, putative	0.1103	0.6647	0.6647
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0117	0.0115	0.0174
Onchocerca volvulus		0.0117	0.0115	1
Entamoeba histolytica	protein kinase, putative	0.151	0.9342	0.9342
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.1004	0.5989	1
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0517	0.2769	0.2769
Plasmodium vivax	calcium-dependent protein kinase 7, putative	0.0111	0.0074	0.0123
Brugia malayi	Protein kinase domain containing protein	0.0517	0.2769	0.2769
Leishmania major	folate/biopterin transporter, putative	0.0111	0.0074	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0517	0.2769	0.4166
Echinococcus granulosus	nervana 2	0.0993	0.5915	0.8899
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0111	0.0074	1
Trypanosoma cruzi	serine/threonine-protein kinase NRKB, putative	0.0111	0.0074	0.0111
Schistosoma mansoni	serine/threonine protein kinase	0.0517	0.2769	0.4166
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	0.0111	0.0074	0.0111
Echinococcus multilocularis	Glutaredoxin protein 5	0.0993	0.5915	0.8899
Trichomonas vaginalis	3-phosphoinositide dependent protein kinase-1, putative	0.0111	0.0074	0.0074
Plasmodium falciparum	calcium-dependent protein kinase 7	0.0111	0.0074	0.0123
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0517	0.2769	0.2769
Echinococcus granulosus	NDR protein kinase	0.0517	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0111	0.0074	0.0111
Trypanosoma brucei	NEK family Serine/threonine-protein kinase, putative	0.0111	0.0074	0.0074
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0517	0.2769	0.2769
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0517	0.2769	0.4166
Entamoeba histolytica	protein kinase, putative	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0517	0.2769	0.2769
Toxoplasma gondii	protein kinase domain-containing protein	0.0111	0.0074	0.0079
Onchocerca volvulus		0.0106	0.0047	0.4037
Trypanosoma brucei	Serine/threonine-protein kinase NEK21, putative	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Entamoeba histolytica	PH domain containing protein kinase, putative	0.1103	0.6647	0.6647
Trypanosoma cruzi	NIMA-related kinase, putative	0.0111	0.0074	0.0111
Brugia malayi	Protein kinase domain containing protein	0.0517	0.2769	0.2769
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0993	0.5915	0.8899
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0111	0.0074	0.0111
Trypanosoma cruzi	Protein kinase B	0.1103	0.6647	1
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0517	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0517	0.2769	0.4166
Echinococcus multilocularis	nervana 2	0.0993	0.5915	0.8899
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0111	0.0074	0.0074
Echinococcus granulosus	Protein kinase C brain isozyme	0.0517	0.2769	0.4166
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0517	0.2769	0.4166
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0517	0.2769	0.4166
Entamoeba histolytica	p21-activated kinase	0.0111	0.0074	0.0074
Entamoeba histolytica	protein kinase 2, putative	0.1004	0.5989	0.5989
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.0117	0.0115	0.0174
Entamoeba histolytica	protein kinase, putative	0.0517	0.2769	0.2769
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0111	0.0074	0.0111
Toxoplasma gondii	calcium dependent protein kinase CDPK7	0.0111	0.0074	0.0079
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.1004	0.5989	0.901
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0111	0.0074	0.0111
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.1004	0.5989	1
Echinococcus granulosus	protein kinase c epsilon type	0.0517	0.2769	0.4166
Echinococcus multilocularis	rac serine:threonine kinase	0.1103	0.6647	1
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0517	0.2769	0.2769
Schistosoma mansoni	serine/threonine protein kinase	0.0517	0.2769	0.4166
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0517	0.2769	0.4166
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0111	0.0074	0.0074
Trypanosoma brucei	serine/threonine-protein kinase NrkA	0.0111	0.0074	0.0074
Echinococcus granulosus	protein kinase c iota type	0.0517	0.2769	0.4166
Trypanosoma cruzi	NIMA-related kinase, putative	0.0111	0.0074	0.0111
Entamoeba histolytica	protein kinase, putative	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0115	0.0115
Trichomonas vaginalis	ribosomal protein S6 kinase, 90kD, polypeptide, putative	0.0111	0.0074	0.0074
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.1004	0.5989	0.901
Brugia malayi	Trypsin family protein	0.0117	0.0115	0.0115
Schistosoma mansoni	serine/threonine protein kinase	0.0517	0.2769	0.4166
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0517	0.2769	0.4166
Leishmania major	protein kinase, putative	0.0111	0.0074	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.0115	0.0115
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Brugia malayi	protein kinase C II.	0.0517	0.2769	0.2769
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0517	0.2769	0.2769
Entamoeba histolytica	protein kinase, putative	0.0111	0.0074	0.0074
Entamoeba histolytica	hypothetical protein	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0517	0.2769	0.2769
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0111	0.0074	0.0111
Echinococcus multilocularis	protein kinase c epsilon type	0.0517	0.2769	0.4166
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.1004	0.5989	0.901
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0111	0.0074	0.0074
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.1103	0.6647	1
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Echinococcus granulosus	serine threonine protein kinase nrc	0.1004	0.5989	0.901
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Schistosoma mansoni	serine/threonine protein kinase	0.0517	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Schistosoma mansoni	atypical protein kinase C	0.0517	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Echinococcus multilocularis	protein kinase c iota type	0.0517	0.2769	0.4166
Giardia lamblia	Kinase, AGC PKA	0.1004	0.5989	0.5
Schistosoma mansoni	serine/threonine-protein kinase	0.1103	0.6647	1
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0517	0.2769	0.4166
Brugia malayi	p70 ribosomal S6 kinase beta	0.151	0.9342	0.9342
Entamoeba histolytica	protein kinase, putative	0.0111	0.0074	0.0074
Trypanosoma brucei	serine/threonine-protein kinase NRKB, putative	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.151	0.9342	0.9342
Leishmania major	protein kinase, putative	0.0111	0.0074	1
Entamoeba histolytica	hypothetical protein	0.0111	0.0074	0.0074
Leishmania major	serine/threonine-protein kinase a, putative	0.0111	0.0074	1
Echinococcus granulosus	nervana 2	0.0993	0.5915	0.8899
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0111	0.0074	0.0111
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Echinococcus granulosus	Glutaredoxin protein 5	0.0993	0.5915	0.8899
Trypanosoma brucei	protein kinase, putative	0.0111	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Brugia malayi	Hr1 repeat family protein	0.0517	0.2769	0.2769
Toxoplasma gondii	AGC kinase	0.151	0.9342	1
Echinococcus multilocularis	nervana 2	0.0993	0.5915	0.8899
Trichomonas vaginalis	AGC family protein kinase	0.0617	0.3427	0.3427
Echinococcus multilocularis	serine threonine protein kinase	0.0517	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0111	0.0074	0.0074
Schistosoma mansoni	serine/threonine-protein kinase	0.1103	0.6647	1
Echinococcus granulosus	protein kinase C gamma type	0.0517	0.2769	0.4166

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 400 nM	In vitro activity of the compound against human alpha trypsin was determined	ChEMBL.	11212093
Ki (binding)	= 2600 nM	In vitro activity of the compound against human alpha thrombin was determined	ChEMBL.	11212093
Ratio (binding)	= 150	Selectivity ratio of thrombin to that of trypsin was determined	ChEMBL.	11212093

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: CHEMBL3084835

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 1831977