TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 411.474 | Formula: C21H21N3O4S
H donors: 2 H acceptors: 3 LogP: 2.28 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: CCNS(=O)(=O)c1ccc2c(c1)/C(=C/c1cn(c3c1cc(OC)cc3)C)/C(=O)N2
InChi: 1S/C21H21N3O4S/c1-4-22-29(26,27)15-6-7-19-17(11-15)18(21(25)23-19)9-13-12-24(2)20-8-5-14(28-3)10-16(13)20/h5-12,22H,4H2,1-3H3,(H,23,25)/b18-9-
InChiKey: RAYFYTPAQBKWDY-NVMNQCDNSA-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	spleen tyrosine kinase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K05855 spleen tyrosine kinase, putative	Get druggable targets OG5_131855	All targets in OG5_131855
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131855	All targets in OG5_131855
Echinococcus granulosus	tyrosine protein kinase shark	Get druggable targets OG5_131855	All targets in OG5_131855
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_131855	All targets in OG5_131855
Echinococcus multilocularis	tyrosine protein kinase shark	Get druggable targets OG5_131855	All targets in OG5_131855
Schistosoma japonicum	ko:K08253 non-specific protein-tyrosine kinase [EC2.7.10.2], putative	Get druggable targets OG5_131855	All targets in OG5_131855

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	cyclin B	0.031	0.0203	0.0095
Trichomonas vaginalis	cyclins, putative	0.031	0.0203	1
Schistosoma mansoni	tyrosine kinase	0.0264	0.015	0.0041
Entamoeba histolytica	cyclin, putative	0.031	0.0203	1
Trichomonas vaginalis	cyclin B, putative	0.031	0.0203	1
Leishmania major	CYC2-like cyclin, putative,cyclin 6, putative	0.031	0.0203	0.5
Schistosoma mansoni	cyclin B3	0.0589	0.0529	0.0424
Trichomonas vaginalis	cyclin B, putative	0.031	0.0203	1
Leishmania major	cyclin	0.031	0.0203	0.5
Loa Loa (eye worm)	cyclin domain-containing protein	0.0589	0.0529	0.0332
Trypanosoma cruzi	cyclin, putative	0.031	0.0203	0.5
Trichomonas vaginalis	cyclin D, putative	0.0229	0.0109	0.539
Trichomonas vaginalis	cyclin B, putative	0.031	0.0203	1
Trichomonas vaginalis	cyclin B, putative	0.031	0.0203	1
Trichomonas vaginalis	cyclin B, putative	0.0229	0.0109	0.539
Trypanosoma cruzi	cyclin 6, putative	0.031	0.0203	0.5
Schistosoma mansoni	cyclin B	0.031	0.0203	0.0095
Schistosoma mansoni	aminopeptidase P homologue (M24 family)	0.871	1	1
Trichomonas vaginalis	cyclin D, putative	0.0229	0.0109	0.539
Schistosoma mansoni	Hyaluronidase	0.871	1	1
Trichomonas vaginalis	cyclins, putative	0.0229	0.0109	0.539
Echinococcus granulosus	tyrosine protein kinase shark	0.0264	0.015	0.0041
Trypanosoma brucei	mitotic cyclin 6	0.031	0.0203	0.5
Trypanosoma cruzi	cyclin, putative	0.031	0.0203	0.5
Plasmodium falciparum	cyclin	0.0229	0.0109	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0229	0.0109	0.539
Echinococcus multilocularis	cyclin B	0.031	0.0203	0.0095
Trichomonas vaginalis	cyclins, putative	0.031	0.0203	1
Echinococcus multilocularis	tyrosine protein kinase shark	0.0264	0.015	0.0041
Loa Loa (eye worm)	hyaluronidase	0.871	1	1
Toxoplasma gondii	hypothetical protein	0.0174	0.0045	0.5
Echinococcus multilocularis	G2:mitotic specific cyclin B3	0.0589	0.0529	0.0424
Giardia lamblia	G2/mitotic-specific cyclin B	0.031	0.0203	1
Schistosoma mansoni	tyrosine kinase	0.0258	0.0143	0.0034
Trichomonas vaginalis	cyclins, putative	0.031	0.0203	1
Trichomonas vaginalis	cyclin A, putative	0.031	0.0203	1
Echinococcus granulosus	G2:mitotic specific cyclin B3	0.0589	0.0529	0.0424
Onchocerca volvulus		0.031	0.0203	0.5
Trichomonas vaginalis	cyclins, putative	0.031	0.0203	1
Trichomonas vaginalis	cyclin B3, putative	0.0229	0.0109	0.539
Trypanosoma cruzi	CYC2-like cyclin, putative	0.031	0.0203	0.5
Brugia malayi	Cyclin, N-terminal domain containing protein	0.0589	0.0529	0.0332
Echinococcus multilocularis	bifunctional protein NCOAT	0.871	1	1
Echinococcus granulosus	bifunctional protein NCOAT	0.871	1	1
Loa Loa (eye worm)	hypothetical protein	0.37	0.4157	0.4036

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 100 nM	Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis	ChEMBL.	12941345
IC50 (binding)	= 100 nM	Inhibitory activity against human Syk protein tyrosine kinase expressed in yeast Klyveromyces lactis	ChEMBL.	12941345
IC50 (binding)	= 100 nM	Inhibition of recombinant Syk	ChEMBL.	19254842

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: CHEMBL322368

Bibliographic References

2 literature references were 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 176075