TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 491.608 | Formula: C25H29N7O2S
H donors: 1 H acceptors: 4 LogP: 3.33 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CN1CCN(CC1)c1cccc(c1)Nc1nn2c(n1)c(ccc2)c1ccc(cc1)N(S(=O)(=O)C)C
InChi: 1S/C25H29N7O2S/c1-29-14-16-31(17-15-29)22-7-4-6-20(18-22)26-25-27-24-23(8-5-13-32(24)28-25)19-9-11-21(12-10-19)30(2)35(3,33)34/h4-13,18H,14-17H2,1-3H3,(H,26,28)
InChiKey: VJWKJEUKWZKPGG-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	Janus kinase 2	Starlite/ChEMBL	No references
Homo sapiens	Janus kinase 3	Starlite/ChEMBL	No references
Homo sapiens	protein tyrosine kinase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Protein tyrosine kinase 2 beta, putative	Get druggable targets OG5_130513	All targets in OG5_130513
Echinococcus granulosus	protein tyrosine kinase	Get druggable targets OG5_130513	All targets in OG5_130513
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_130513	All targets in OG5_130513
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130513	All targets in OG5_130513
Schistosoma japonicum	expressed protein	Get druggable targets OG5_130513	All targets in OG5_130513
Loa Loa (eye worm)	TK/FAK protein kinase	Get druggable targets OG5_130513	All targets in OG5_130513
Echinococcus multilocularis	protein tyrosine kinase	Get druggable targets OG5_130513	All targets in OG5_130513
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_130513	All targets in OG5_130513

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	histone deacetylase 1	0.0043	0.0687	0.0696
Brugia malayi	RNA recognition motif domain containing protein	0.0131	0.3745	0.3745
Leishmania major	hypothetical protein, conserved	0.0024	0.0029	0.0201
Loa Loa (eye worm)	hypothetical protein	0.0042	0.066	0.066
Brugia malayi	Histone deacetylase 1	0.0043	0.0687	0.0687
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0065	0.1442	0.1461
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0043	0.0687	0.4765
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0065	0.1442	0.1461
Toxoplasma gondii	histone deacetylase HDAC3	0.0043	0.0687	1
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0065	0.1442	0.1461
Toxoplasma gondii	LsmAD domain-containing protein	0.0024	0.0029	0.0421
Brugia malayi	RNA binding protein	0.0131	0.3745	0.3745
Loa Loa (eye worm)	hypothetical protein	0.0024	0.0029	0.0029
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0065	0.1442	1
Trypanosoma brucei	histone deacetylase 1	0.0043	0.0687	0.4765
Brugia malayi	hypothetical protein	0.0024	0.0029	0.0029
Trichomonas vaginalis	histone deacetylase, putative	0.0043	0.0687	0.4765
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0043	0.0687	0.4765
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0065	0.1442	0.1461
Brugia malayi	histone deacetylase 3 (HD3)	0.0043	0.0687	0.0687
Loa Loa (eye worm)	histone deacetylase 3	0.0043	0.0687	0.0687
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0065	0.1442	0.1461
Loa Loa (eye worm)	TK/FAK protein kinase	0.0313	1	1
Trichomonas vaginalis	histone deacetylase, putative	0.0043	0.0687	0.4765
Loa Loa (eye worm)	hypothetical protein	0.0042	0.066	0.066
Plasmodium vivax	histone deacetylase 1, putative	0.0043	0.0687	1
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0065	0.1442	1
Echinococcus granulosus	tar DNA binding protein	0.0131	0.3745	0.3792
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0065	0.1442	0.1461
Echinococcus multilocularis	tar DNA binding protein	0.0131	0.3745	0.3792
Plasmodium falciparum	histone deacetylase 1	0.0043	0.0687	1
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0065	0.1442	1
Schistosoma mansoni	histone deacetylase	0.0043	0.0687	0.0696
Loa Loa (eye worm)	hypothetical protein	0.0155	0.455	0.455
Brugia malayi	TAR-binding protein	0.0131	0.3745	0.3745
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0065	0.1442	0.1461
Trypanosoma cruzi	histone deacetylase 1, putative	0.0043	0.0687	0.4765
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.3745	0.3792
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0065	0.1442	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0131	0.3745	0.3745
Leishmania major	histone deacetylase, putative	0.0043	0.0687	0.4765
Loa Loa (eye worm)	histone deacetylase 1	0.0043	0.0687	0.0687
Trichomonas vaginalis	histone deacetylase, putative	0.0043	0.0687	0.4765
Onchocerca volvulus		0.0065	0.1442	0.2129
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0029	0.0201
Echinococcus multilocularis	histone deacetylase 3	0.0043	0.0687	0.0696
Brugia malayi	Peptidase family M1 containing protein	0.0219	0.6775	0.6775
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0042	0.066	0.4578
Schistosoma mansoni	histone deacetylase	0.0043	0.0687	0.0696
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0065	0.1442	0.1461
Brugia malayi	Peptidase family M1 containing protein	0.0065	0.1442	0.1442
Trichomonas vaginalis	histone deacetylase, putative	0.0043	0.0687	0.4765
Trypanosoma cruzi	histone deacetylase 1, putative	0.0043	0.0687	0.4765
Loa Loa (eye worm)	RNA binding protein	0.0131	0.3745	0.3745
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0065	0.1442	0.1461
Echinococcus granulosus	aminopeptidase N	0.0219	0.6775	0.686
Mycobacterium ulcerans	aminopeptidase N PepN	0.0065	0.1442	1
Trypanosoma cruzi	PAB1-binding protein , putative	0.0024	0.0029	0.0201
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0065	0.1442	1
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0178	0.5332	0.5332
Entamoeba histolytica	aminopeptidase, putative	0.0065	0.1442	1
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.3745	0.3792
Echinococcus granulosus	histone deacetylase 3	0.0043	0.0687	0.0696
Plasmodium vivax	ataxin-2 like protein, putative	0.0024	0.0029	0.0421
Loa Loa (eye worm)	TAR-binding protein	0.0131	0.3745	0.3745
Leishmania major	histone deacetylase, putative	0.0043	0.0687	0.4765
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0029	0.0421
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0065	0.1442	0.1461
Trypanosoma cruzi	aminopeptidase, putative	0.0065	0.1442	1
Giardia lamblia	Histone deacetylase	0.0043	0.0687	0.5
Toxoplasma gondii	histone deacetylase HDAC2	0.0043	0.0687	1
Echinococcus multilocularis	histone deacetylase 1	0.0043	0.0687	0.0696
Schistosoma mansoni	family M1 non-peptidase homologue (M01 family)	0.0042	0.066	0.0669
Loa Loa (eye worm)	aminopeptidase N	0.0065	0.1442	0.1442
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0065	0.1442	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.0024	0.0029	0.0421
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.3745	0.3792
Schistosoma mansoni	tyrosine kinase	0.0309	0.9875	1
Trichomonas vaginalis	histone deacetylase, putative	0.0043	0.0687	0.4765
Trypanosoma brucei	Aminopeptidase M1, putative	0.0065	0.1442	1
Onchocerca volvulus		0.0219	0.6775	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0024	0.0029	0.0201
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0065	0.1442	0.1461
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0065	0.1442	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0042	0.066	0.0669
Trichomonas vaginalis	histone deacetylase, putative	0.0043	0.0687	0.4765
Trypanosoma brucei	Aminopeptidase M1, putative	0.0065	0.1442	1
Loa Loa (eye worm)	hypothetical protein	0.0197	0.5993	0.5993
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.3745	0.3792
Brugia malayi	hypothetical protein	0.0065	0.1442	0.1442
Schistosoma mansoni	tar DNA-binding protein	0.0131	0.3745	0.3792
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0065	0.1442	0.1461
Echinococcus multilocularis	protein tyrosine kinase	0.0309	0.9875	1
Trichomonas vaginalis	histone deacetylase 1, 2 ,3, putative	0.0043	0.0687	0.4765
Echinococcus multilocularis	aminopeptidase N	0.0219	0.6775	0.686
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0687	0.0687
Echinococcus granulosus	protein tyrosine kinase	0.0309	0.9875	1
Brugia malayi	histone deacetylase 1 (HD1)	0.0043	0.0687	0.0687

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.6 nM	In Vitro Enzyme Assay	BINDINGDB.	No reference
IC50 (binding)	= 26 nM	BindingDB_Patents: In Vitro Enzyme Assay. The ability of compounds to inhibit the kinase activity of baculovirus-expressed human FAK and JAK kinase using the time-resolved fluorescence (TRF) assay system.	ChEMBL.	No reference

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: CHEMBL3642296

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1994905