TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 580.046 | Formula: C26H28ClF2N5O4S
H donors: 1 H acceptors: 3 LogP: 3.38 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: Fc1cc(F)cc(c1)n1ncc(c(c1=O)OCC1(C)CC1)N1CCN(CC1)S(=O)(=O)Cc1ccc(c(c1)Cl)N
InChi: 1S/C26H28ClF2N5O4S/c1-26(4-5-26)16-38-24-23(14-31-34(25(24)35)20-12-18(28)11-19(29)13-20)32-6-8-33(9-7-32)39(36,37)15-17-2-3-22(30)21(27)10-17/h2-3,10-14H,4-9,15-16,30H2,1H3
InChiKey: XZTQXLZIVTWCHQ-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
Candida albicans	beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	N terminus of glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Toxoplasma gondii	1,3-beta-glucan synthase component protein	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	beta-1,3-glucan synthase similar to S. cerevisiae GSC2 (YGR032W) and FKS1 (YLR342W) beta-1,3-glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Neospora caninum	hypothetical protein	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	C terminus of glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	similar to S. cerevisiae FKS3 (YMR306W) 1,3-beta glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	C terminus of glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693
Candida albicans	N terminus of glucan synthase	Get druggable targets OG5_127693	All targets in OG5_127693

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
Toxoplasma gondii	1,3-beta-glucan synthase component protein	0.0256	0.099	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0203	0.0479	0.1497
Loa Loa (eye worm)	phosphatidylinositol 3	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0243	0.0867	0.6526
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0243	0.0867	0.8759
Loa Loa (eye worm)	phosphatidylinositol 3	0.0291	0.1329	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0469	0.3031	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0469	0.3031	0.268
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Leishmania major	phosphatidylinositol 3-related kinase, putative	0.0291	0.1329	0.2284
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0291	0.1329	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0243	0.0867	0.0407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trypanosoma cruzi	hypothetical protein, conserved	0.0407	0.2439	0.8027
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0469	0.3031	0.268
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Entamoeba histolytica	hypothetical protein	0.0203	0.0479	0.3025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0243	0.0867	0.2789
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0469	0.3031	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trypanosoma cruzi	target of rapamycin kinase 3	0.0243	0.0867	0.2789
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0243	0.0867	0.2789
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0243	0.0867	0.0407
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Leishmania major	hypothetical protein, conserved	0.0454	0.2888	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0243	0.0867	0.152
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0243	0.0867	0.6526
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Loa Loa (eye worm)	hypothetical protein	0.0156	0.003	0.0229
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0243	0.0867	0.152
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0469	0.3031	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0243	0.0867	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0203	0.0479	0.3608
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Toxoplasma gondii	FATC domain-containing protein	0.0203	0.0479	0.4842
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.1195	1	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0243	0.0867	1
Giardia lamblia	GTOR	0.0243	0.0867	0.5
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0203	0.0479	0.3608
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0291	0.1329	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0469	0.3031	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0185	0.0311	0.2342
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0243	0.0867	0.6526

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.04 ug ml-1	Inhibition of 1,3-beta-D-glucan synthase in Candida albicans BWP17 membranes	ChEMBL.	22818082
MIC100 (functional)	= 0.13 ug ml-1	Antifungal activity against Candida albicans C693 by broth dilution method	ChEMBL.	22818082

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: CHEMBL2059494

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 1658642