TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 437.558 | Formula: C23H27N5O2S
H donors: 1 H acceptors: 3 LogP: 2.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: NC(=N)c1ccc2c(c1)cc(cc2)CN(S(=O)(=O)C)C1CCN(CC1)c1ccncc1
InChi: 1S/C23H27N5O2S/c1-31(29,30)28(22-8-12-27(13-9-22)21-6-10-26-11-7-21)16-17-2-3-18-4-5-19(23(24)25)15-20(18)14-17/h2-7,10-11,14-15,22H,8-9,12-13,16H2,1H3,(H3,24,25)
InChiKey: WLZJGOSYPPZPHE-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
Echinococcus multilocularis	lysine specific demethylase 5A	0.0035	0.0869	0.1067
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0167	0.8147	1
Brugia malayi	MH2 domain containing protein	0.0118	0.5442	0.5442
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1438	0.1765
Brugia malayi	ImpB/MucB/SamB family protein	0.0044	0.1385	0.1385
Loa Loa (eye worm)	hypothetical protein	0.0149	0.7167	0.7167
Schistosoma mansoni	serine/threonine protein kinase	0.0093	0.4087	1
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0093	0.4087	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0118	0.5442	0.5442
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4087	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.1438	0.1438
Schistosoma mansoni	DNA polymerase eta	0.0044	0.1385	0.3389
Loa Loa (eye worm)	jmjC domain-containing protein	0.0059	0.2224	0.2224
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0536	0.0536
Echinococcus multilocularis	tumor susceptibility gene 101 protein	0.0069	0.2732	0.3353
Schistosoma mansoni	tsg101-related	0.0047	0.1523	0.3726
Onchocerca volvulus		0.0149	0.7167	1
Brugia malayi	PHD-finger family protein	0.0029	0.0536	0.0536
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0536	0.0536
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0093	0.4087	0.5017
Echinococcus granulosus	tumor susceptibility gene 101 protein	0.0069	0.2732	0.3353
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0167	0.8147	1
Trichomonas vaginalis	hypothetical protein	0.0033	0.0792	0.1939
Entamoeba histolytica	tumor susceptibility gene 101 protein, putative	0.0047	0.1523	0.3726
Brugia malayi	jmjC domain containing protein	0.0035	0.0869	0.0869
Trypanosoma cruzi	DNA polymerase eta, putative	0.0044	0.1385	0.3389
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0536	0.5
Trypanosoma brucei	polo-like protein kinase	0.0093	0.4087	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1438	0.3518
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0031	0.0661	1
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4087	1
Brugia malayi	Bromodomain containing protein	0.0029	0.0536	0.0536
Schistosoma mansoni	hypothetical protein	0.0034	0.0804	0.1966
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.1661	0.1661
Echinococcus multilocularis	peregrin	0.0029	0.0536	0.0658
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4087	1
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0536	0.5
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0094	0.4143	0.5085
Brugia malayi	serine/threonine-protein kinase plk-2	0.0093	0.4087	0.4087
Trypanosoma brucei	Vps23 core domain containing protein, putative	0.0022	0.016	0.0391
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.1438	0.1438
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4087	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1438	0.3518
Loa Loa (eye worm)	MH2 domain-containing protein	0.0118	0.5442	0.5442
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0093	0.4087	0.5017
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.1438	0.3518
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0869	0.2127
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.1438	0.1765
Echinococcus granulosus	peregrin	0.0029	0.0536	0.0658
Brugia malayi	hypothetical protein	0.0069	0.2732	0.2732
Brugia malayi	hypothetical protein	0.0149	0.7167	0.7167
Schistosoma mansoni	hypothetical protein	0.0029	0.0536	0.1311
Echinococcus granulosus	dna polymerase eta	0.0044	0.1385	0.17
Loa Loa (eye worm)	hypothetical protein	0.0044	0.1385	0.1385
Loa Loa (eye worm)	hypothetical protein	0.0049	0.1668	0.1668
Trypanosoma cruzi	Vps23 core domain containing protein, putative	0.0022	0.016	0.0391
Echinococcus multilocularis	dna polymerase eta	0.0044	0.1385	0.17
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0093	0.4087	0.4087
Echinococcus granulosus	jumonji domain containing protein	0.004	0.1157	0.142
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.1493	0.3654
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4087	1
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.0869	0.0869
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0094	0.4143	0.5085
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4087	1
Trichomonas vaginalis	CAMK family protein kinase	0.0046	0.1493	0.3654
Echinococcus multilocularis	jumonji domain containing protein	0.004	0.1157	0.142
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.0869	0.1067
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1438	0.1765
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0536	0.1311
Schistosoma mansoni	tsg101-related	0.0057	0.2099	0.5137
Leishmania major	DNA polymerase eta, putative	0.0031	0.0661	0.1618
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.4087	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.1661	0.1661
Giardia lamblia	Kinase, PLK	0.0093	0.4087	1
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0093	0.4087	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0044	0.1385	0.3389
Loa Loa (eye worm)	hypothetical protein	0.02	1	1
Schistosoma mansoni	tsg101-related	0.0057	0.2099	0.5137
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0093	0.4087	0.5355
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0536	0.0658
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0019	0	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0034	0.0804	0.0804
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.1438	0.1765
Schistosoma mansoni	kinase	0.0047	0.1561	0.382
Loa Loa (eye worm)	hypothetical protein	0.0034	0.0804	0.0804
Trypanosoma cruzi	polo-like protein kinase, putative	0.0093	0.4087	1
Mycobacterium ulcerans	DNA polymerase IV	0.0019	0	0.5
Trichomonas vaginalis	CAMK family protein kinase	0.0093	0.4087	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0019	0	0.5
Trypanosoma cruzi	DNA polymerase eta, putative	0.0031	0.0661	0.1618
Schistosoma mansoni	jumonji domain containing protein	0.0075	0.3076	0.7525
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.0869	0.2127
Loa Loa (eye worm)	hypothetical protein	0.0069	0.2732	0.2732
Leishmania major	DNA polymerase eta, putative	0.0044	0.1385	0.3389
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0536	0.0658
Brugia malayi	jmjC domain containing protein	0.0094	0.4143	0.4143
Leishmania major	hypothetical protein, conserved	0.0022	0.016	0.0391
Giardia lamblia	PHD finger protein 15	0.0029	0.0536	0.1311

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.09 uM	Inhibition of human factor 10a	ChEMBL.	17416533
IC50 (binding)	= 0.09 uM	Inhibition of human factor 10a	ChEMBL.	17416533
Selectivity ratio (binding)	> 100	Selectivity for human factor 10a over human trypsin	ChEMBL.	17416533
Selectivity ratio (binding)	> 7000	Selectivity for human factor 10a over human thrombin	ChEMBL.	17416533

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: CHEMBL243402

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 437033