TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 480.583 | Formula: C24H28N6O3S
H donors: 3 H acceptors: 3 LogP: 1.83 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1ccc(s1)c1c[nH]nc1)/N=c/1\[nH]c2c(n1CC(O)(C)C)ccc(c2)CN1CCOCC1
InChi: 1S/C24H28N6O3S/c1-24(2,32)15-30-19-4-3-16(14-29-7-9-33-10-8-29)11-18(19)27-23(30)28-22(31)21-6-5-20(34-21)17-12-25-26-13-17/h3-6,11-13,32H,7-10,14-15H2,1-2H3,(H,25,26)(H,27,28,31)
InChiKey: PRGUDNWYEAHEQM-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	IL2-inducible T-cell kinase	Starlite/ChEMBL	References
Homo sapiens	insulin receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	insulin receptor	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus multilocularis	tyrosine protein kinase Btk29A	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	Insulin-like peptide receptor precursor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus multilocularis	insulin growth factor 1 receptor beta	Get druggable targets OG5_129857	All targets in OG5_129857
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	IPR000494,EGF receptor, L domain,domain-containing	Get druggable targets OG5_129857	All targets in OG5_129857
Brugia malayi	Protein kinase domain containing protein	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	Insulin-like peptide receptor precursor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	ko:K04527 insulin receptor, putative	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus granulosus	insulin growth factor 1 receptor beta	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	IPR008957,Fibronectin, type III-like fold,domain-containing	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	ko:K07370 Bruton agammaglobulinemia tyrosine kinase, putative	Get druggable targets OG5_129320	All targets in OG5_129320
Loa Loa (eye worm)	TK/INSR protein kinase	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma japonicum	Tyrosine-protein kinase BTK, putative	Get druggable targets OG5_129320	All targets in OG5_129320
Echinococcus multilocularis	insulin receptor	Get druggable targets OG5_129857	All targets in OG5_129857
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_129857	All targets in OG5_129857
Echinococcus granulosus	tyrosine protein kinase Btk29A	Get druggable targets OG5_129320	All targets in OG5_129320
Schistosoma japonicum	ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative	Get druggable targets OG5_129857	All targets in OG5_129857
Schistosoma mansoni	tyrosine kinase	Get druggable targets OG5_129320	All targets in OG5_129320

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
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0353	0.2537	1
Echinococcus multilocularis	endo beta n-acetylglucosaminidase	0.0156	0.103	0.103
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.1175	0.4497
Loa Loa (eye worm)	alpha-L-fucosidase	0.0804	0.5984	1
Trypanosoma brucei	endo-beta-N-acetylglucosaminidase, putative	0.0156	0.103	0.5
Mycobacterium tuberculosis	Probable conserved lipoprotein LpqI	0.0218	0.1503	0.5
Echinococcus granulosus	epidermal growth factor receptor	0.0073	0.0398	0.0338
Echinococcus multilocularis	fucosidase, alpha L 1, tissue	0.133	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0184	0.1247	0.4786
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0168	0.1127	0.1127
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0353	0.2537	1
Loa Loa (eye worm)	hypothetical protein	0.0086	0.05	0.0183
Schistosoma mansoni	tyrosine kinase	0.0073	0.0398	0.0567
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0266	0.1873	0.2641
Echinococcus granulosus	insulin receptor	0.0159	0.1056	0.1
Leishmania major	glycosyl hydrolase-like protein	0.0156	0.103	0.5
Echinococcus multilocularis	beta D xylosidase 2	0.0029	0.0062	0.0062
Echinococcus multilocularis	epidermal growth factor receptor	0.0073	0.0398	0.0398
Trypanosoma cruzi	endo-beta-N-acetylglucosaminidase, putative	0.0156	0.103	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.1175	0.4497
Schistosoma mansoni	tyrosine kinase	0.0159	0.1056	0.1679
Loa Loa (eye worm)	TK/INSR protein kinase	0.0159	0.1056	0.1178
Echinococcus multilocularis	mitochondrial ribosomal protein L17	0.0076	0.0424	0.0424
Schistosoma mansoni	tyrosine kinase	0.0073	0.0398	0.0567
Echinococcus granulosus	epidermal growth factor receptor	0.0073	0.0398	0.0338
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.1873	0.7319
Echinococcus granulosus	mitochondrial ribosomal protein L17	0.0076	0.0424	0.0364
Loa Loa (eye worm)	glycosyl hydrolase family 85 protein	0.0156	0.103	0.1131
Brugia malayi	Alpha-L-fucosidase family protein	0.0804	0.5984	1
Schistosoma mansoni	tyrosine kinase	0.0071	0.0382	0.054
Trichomonas vaginalis	conserved hypothetical protein	0.0218	0.1503	0.5823
Echinococcus multilocularis	insulin receptor	0.0159	0.1056	0.1056
Entamoeba histolytica	hypothetical protein	0.0029	0.0062	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.1175	0.4497
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.1175	0.4497
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0159	0.1056	0.1
Brugia malayi	hypothetical protein	0.0076	0.0424	0.0047
Brugia malayi	Glycosyl hydrolase family 85 protein	0.0156	0.103	0.1131
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0266	0.1873	0.2641
Mycobacterium ulcerans	lipoprotein LpqI	0.0218	0.1503	0.145
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0168	0.1127	0.1072
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.1175	0.4497
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.1873	0.7319
Brugia malayi	Protein kinase domain containing protein	0.0159	0.1056	0.1178
Schistosoma mansoni	tyrosine kinase	0.0071	0.0382	0.054
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0073	0.0398	0.0338
Mycobacterium ulcerans	alpha-L-fucosidase	0.133	1	1
Echinococcus granulosus	endo beta n-acetylglucosaminidase	0.0156	0.103	0.0974
Schistosoma mansoni	tyrosine kinase	0.0159	0.1056	0.1679
Schistosoma mansoni	tyrosine kinase	0.0165	0.1105	0.176
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.1873	0.7319
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.1873	0.7319
Trichomonas vaginalis	glucosylceramidase, putative	0.0184	0.1247	0.4786
Schistosoma mansoni	tyrosine kinase	0.0073	0.0398	0.0567
Schistosoma mansoni	endo beta n-acetylglucosaminidase	0.0156	0.103	0.1634
Onchocerca volvulus	Glucosylceramidase homolog	0.0175	0.1175	0.5
Schistosoma mansoni	tyrosine kinase	0.0071	0.0382	0.054
Echinococcus multilocularis	epidermal growth factor receptor	0.0073	0.0398	0.0398
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.1175	0.4497
Mycobacterium leprae	PROBABLE CONSERVED LIPOPROTEIN LPQI	0.0218	0.1503	0.5
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0218	0.1503	0.5823
Trichomonas vaginalis	glucosylceramidase, putative	0.0175	0.1175	0.4497
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0159	0.1056	0.1056
Trypanosoma cruzi	endo-beta-N-acetylglucosaminidase, putative	0.0156	0.103	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.1873	0.7319
Trichomonas vaginalis	beta-hexosaminidase, putative	0.0218	0.1503	0.5823
Trichomonas vaginalis	glucosylceramidase, putative	0.0266	0.1873	0.7319
Brugia malayi	Protein kinase domain containing protein	0.0088	0.0517	0.0212
Schistosoma mansoni	alpha-l-fucosidase	0.0804	0.5984	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 2 nM	Binding affinity to ITK by DELFIA-based molecular assay	ChEMBL.	19246196
IC50 (functional)	= 13 nM	Antagonist activity at human ITK expressed in BTK deficient DT40 cells assessed as inhibition of B cell receptor-stimulated calcium influx	ChEMBL.	19246196
IC50 (binding)	= 220 nM	Inhibition of ITK in presence of 1 mM ATP	ChEMBL.	19246196
IC50 (binding)	= 320 nM	Inhibition of IRK	ChEMBL.	19246196

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: CHEMBL494027

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 994728