TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 438.503 | Formula: C21H22N6O3S
H donors: 3 H acceptors: 4 LogP: 0.87 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C1N(CC[C@@H]1NS(=O)(=O)c1ccc2c(c1)c(N)ncc2)Cc1cccc(c1)C(=N)N
InChi: 1S/C21H22N6O3S/c22-19(23)15-3-1-2-13(10-15)12-27-9-7-18(21(27)28)26-31(29,30)16-5-4-14-6-8-25-20(24)17(14)11-16/h1-6,8,10-11,18,26H,7,9,12H2,(H3,22,23)(H2,24,25)/t18-/m0/s1
InChiKey: QFBVQLZAJMRFGO-SFHVURJKSA-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
Homo sapiens	coagulation factor X	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	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
Schistosoma japonicum	ko:K09639 transmembrane protease, serine 8, putative	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
Loa Loa (eye worm)	hypothetical protein	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
Onchocerca volvulus		Get druggable targets OG5_126639	All targets in OG5_126639
Onchocerca volvulus		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
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0072	0.2773	0.2773
Onchocerca volvulus		0.0013	0.0049	0.0098
Giardia lamblia	Translation initiation factor eIF-4A, putative	0.0072	0.2773	0.5
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0189	0.0046
Brugia malayi	PAS domain containing protein	0.0047	0.1615	0.2336
Loa Loa (eye worm)	hypoxia-induced factor 1	0.0146	0.6185	0.916
Brugia malayi	Uncoordinated protein 44	0.0015	0.0121	0.0107
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0072	0.2773	0.2773
Echinococcus multilocularis	ankyrin repeat and death domain containing protein	0.0015	0.0121	0.0121
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0189	0.0189
Echinococcus multilocularis	enteropeptidase	0.0013	0.0049	0.0049
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0121	0.0107
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0072	0.2773	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0021	0.0414	0.0872
Echinococcus granulosus	Peptidase S1 S6 chymotrypsin Hap	0.0013	0.0049	0.0049
Plasmodium vivax	RNA helicase-1, putative	0.0072	0.2773	1
Brugia malayi	Calcium binding EGF domain containing protein	0.0016	0.0177	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0127	0.0187
Echinococcus multilocularis	Mastin	0.0013	0.0049	0.0049
Onchocerca volvulus		0.0021	0.0414	0.0836
Echinococcus granulosus	death domain containing protein	0.0015	0.0121	0.0121
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0072	0.2773	0.5598
Loa Loa (eye worm)	hypothetical protein	0.0072	0.2773	0.4107
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0049	0.0072
Echinococcus multilocularis	Ankyrin	0.0015	0.0127	0.0127
Brugia malayi	hypothetical protein	0.0159	0.6752	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.1154	0.1154
Echinococcus multilocularis	geminin	0.0176	0.7538	0.7538
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0229	1	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.1154	0.1154
Loa Loa (eye worm)	hypothetical protein	0.012	0.4954	0.7337
Onchocerca volvulus		0.0013	0.0049	0.0098
Echinococcus multilocularis	Peptidase S1 S6, chymotrypsin Hap	0.0013	0.0049	0.0049
Echinococcus multilocularis	transmembrane protease serine 3	0.0013	0.0049	0.0049
Echinococcus multilocularis	glycoprotein Antigen 5	0.0013	0.0049	0.0049
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0177	0.0262
Loa Loa (eye worm)	trypsin family protein	0.0013	0.0049	0.0072
Toxoplasma gondii	isocitrate dehydrogenase	0.0016	0.0189	0.0046
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0072	0.2773	0.2773
Echinococcus granulosus	Ankyrin	0.0015	0.0127	0.0127
Brugia malayi	eukaryotic initiation factor 4A	0.0072	0.2773	0.4064
Echinococcus multilocularis	laminin	0.0016	0.0177	0.0177
Echinococcus granulosus	enteropeptidase	0.0013	0.0049	0.0049
Entamoeba histolytica	DEAD/DEAH box helicase, putative	0.0072	0.2773	1
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0189	0.0189
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0012	0	0.5
Trypanosoma cruzi	Eukaryotic initiation factor 4A-1	0.0072	0.2773	1
Schistosoma mansoni	hypothetical protein	0.0037	0.1154	0.1476
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0177	0.0191
Brugia malayi	hypoxia-induced factor 1	0.0146	0.6185	0.9154
Toxoplasma gondii	eukaryotic initiation factor-4A, putative	0.0072	0.2773	1
Schistosoma mansoni	egf-like domain protein	0.0016	0.0177	0.0171
Plasmodium falciparum	cysteine repeat modular protein 1	0.0021	0.0414	0.0872
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0189	0.0187
Onchocerca volvulus		0.0035	0.1048	0.2115
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0189	0.0189
Brugia malayi	Kringle domain containing protein	0.0021	0.0414	0.0545
Echinococcus multilocularis	tissue type plasminogen activator	0.0021	0.0414	0.0414
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0072	0.2773	0.3638
Echinococcus granulosus	Mastin	0.0013	0.0049	0.0049
Schistosoma mansoni	single-minded	0.0047	0.1615	0.2091
Echinococcus multilocularis	subfamily S1A unassigned peptidase (S01 family)	0.0013	0.0049	0.0049
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0189	0.0189
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0072	0.2773	0.3638
Onchocerca volvulus	Arrow homolog	0.0016	0.0177	0.0357
Echinococcus multilocularis	Tolloid protein 1	0.0016	0.0177	0.0177
Leishmania major	eukaryotic initiation factor 4a, putative	0.0072	0.2773	1
Echinococcus granulosus	ankyrin repeat and death domain containing protein	0.0015	0.0121	0.0121
Onchocerca volvulus		0.0106	0.4339	0.8757
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0189	0.0189
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0015	0.0121	0.0107
Trypanosoma cruzi	hypothetical protein, conserved	0.0021	0.0414	0.1493
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0177	0.0262
Onchocerca volvulus		0.0013	0.0049	0.0098
Echinococcus granulosus	netrin receptor unc 5	0.0015	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0121	0.0179
Echinococcus granulosus	glycoprotein Antigen 5	0.0013	0.0049	0.0049
Echinococcus granulosus	transmembrane protease serine 3	0.0013	0.0049	0.0049
Schistosoma mansoni	hypothetical protein	0.0015	0.0121	0.0096
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.1154	0.1476
Echinococcus granulosus	subfamily S1A unassigned peptidase S01 family	0.0013	0.0049	0.0049
Onchocerca volvulus		0.012	0.4954	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0414	0.0613
Echinococcus granulosus	tissue type plasminogen activator	0.0021	0.0414	0.0414
Brugia malayi	Death domain containing protein	0.0015	0.0121	0.0107
Mycobacterium tuberculosis	Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog)	0.0072	0.2773	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0015	0.0121	0.0179
Brugia malayi	Trypsin family protein	0.012	0.4954	0.7318
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0189	0.0209
Echinococcus granulosus	single minded 2	0.0035	0.1048	0.1048
Echinococcus multilocularis	netrin receptor unc 5	0.0015	0.0121	0.0121
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0049	0.0072
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0189	0.0209
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0189	0.068
Loa Loa (eye worm)	hypothetical protein	0.0159	0.6752	1
Schistosoma mansoni	aryl hydrocarbon receptor	0.0047	0.1615	0.2091
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0177	0.0262
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0016	0.0177	0.0262
Schistosoma mansoni	hypothetical protein	0.0176	0.7538	1
Trypanosoma brucei	Eukaryotic initiation factor 4A-1	0.0072	0.2773	1
Onchocerca volvulus		0.0013	0.0049	0.0098
Echinococcus multilocularis	transfer RNA-Lys	0.0035	0.1048	0.1048
Schistosoma mansoni	ankyrin 23/unc44	0.0015	0.0121	0.0096
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0016	0.0177	0.0262
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0072	0.2773	1
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0189	0.0279
Onchocerca volvulus	Netrin receptor homolog	0.0015	0.0121	0.0244
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0177	0.0262
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0016	0.0177	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0177	0.0262
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.4954	0.655
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0072	0.2773	1
Brugia malayi	bHLH-PAS transcription factor	0.0035	0.1048	0.149
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0049	0.0072
Toxoplasma gondii	kringle domain-containing protein	0.0021	0.0414	0.0914
Leishmania major	eukaryotic initiation factor 4a, putative	0.0072	0.2773	1
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0189	0.068
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0189	0.068
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0049	0.0072
Mycobacterium leprae	Possible regulatory protein	0.0012	0	0.5
Loa Loa (eye worm)	TK/ROR protein kinase	0.0021	0.0414	0.0613
Brugia malayi	hypothetical protein	0.0037	0.1154	0.1649
Treponema pallidum	ATP-dependent RNA helicase	0.0072	0.2773	0.5
Schistosoma mansoni	subfamily S1A unassigned peptidase (S01 family)	0.012	0.4954	0.655
Schistosoma mansoni	hypothetical protein	0.0021	0.0414	0.0488
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0016	0.0177	0.0171
Leishmania major	hypothetical protein, conserved	0.0021	0.0414	0.1493
Onchocerca volvulus		0.0013	0.0049	0.0098
Echinococcus granulosus	laminin	0.0016	0.0177	0.0177
Schistosoma mansoni	retinoblastoma-binding protein 4 (rbbp4)	0.0015	0.0127	0.0104
Echinococcus granulosus	Tolloid protein 1	0.0016	0.0177	0.0177
Loa Loa (eye worm)	hypothetical protein	0.012	0.4954	0.7337
Loa Loa (eye worm)	hypothetical protein	0.0013	0.0049	0.0072
Brugia malayi	Protein kinase domain containing protein	0.0021	0.0414	0.0545
Plasmodium falciparum	eukaryotic initiation factor 4A	0.0072	0.2773	1
Echinococcus granulosus	geminin	0.0176	0.7538	0.7538
Mycobacterium ulcerans	putative regulatory protein	0.0035	0.1048	1
Trichomonas vaginalis	DEAD box ATP-dependent RNA helicase, putative	0.0072	0.2773	1
Brugia malayi	Fibulin-1 precursor	0.0016	0.0177	0.0191
Schistosoma mansoni	netrin receptor unc5	0.0015	0.0121	0.0096
Echinococcus multilocularis	fibrillin 1	0.0016	0.0177	0.0177
Schistosoma mansoni	hypothetical protein	0.0176	0.7538	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0072	0.2773	0.2773
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0189	0.0189

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.49 uM	Binding affinity against serine protease Coagulation factor X	ChEMBL.	10509929
Ki (binding)	= 0.49 uM	Binding affinity against serine protease Coagulation factor X	ChEMBL.	10509929
Ki (binding)	> 2.9 uM	Binding affinity against trypsin	ChEMBL.	10509929
Ki (binding)	> 2.9 uM	Binding affinity against trypsin	ChEMBL.	10509929
Ki (binding)	> 4 uM	Binding affinity against thrombin	ChEMBL.	10509929
Ki (binding)	> 4 uM	Binding affinity against thrombin	ChEMBL.	10509929

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: CHEMBL93740

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 152310