TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 528.581 | Formula: C24H28N6O6S
H donors: 5 H acceptors: 7 LogP: 1.19 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: CCc1ccc(cc1)S(=O)(=O)N[C@@H]1c2cc(cnc2OC([C@H]1O)(C)C)C(=O)Nc1[nH]nc(c1)NC(=O)C
InChi: 1S/C24H28N6O6S/c1-5-14-6-8-16(9-7-14)37(34,35)30-20-17-10-15(12-25-23(17)36-24(3,4)21(20)32)22(33)27-19-11-18(28-29-19)26-13(2)31/h6-12,20-21,30,32H,5H2,1-4H3,(H3,26,27,28,29,31,33)/t20-,21+/m1/s1
InChiKey: RXEPTJMWMLGBCF-RTWAWAEBSA-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

No curated genes were found associated with this compound

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
Loa Loa (eye worm)	hypothetical protein	0.0436	0.2464	1
Loa Loa (eye worm)	runx1	0.0055	0.0263	0.1057
Schistosoma mansoni	glutamate receptor kainate	0.0025	0.009	0.0232
Echinococcus multilocularis	glutamate receptor 2	0.002	0.0064	0.0166
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0054	0.0262	1
Brugia malayi	CXXC zinc finger family protein	0.0028	0.011	0.0439
Mycobacterium tuberculosis	Probable catechol-O-methyltransferase	0.156	0.8957	1
Echinococcus multilocularis	cpg binding protein	0.003	0.012	0.031
Echinococcus granulosus	cpg binding protein	0.003	0.012	0.031
Loa Loa (eye worm)	hypothetical protein	0.0165	0.0902	0.3654
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0031	0.0128	0.0331
Schistosoma mansoni	glutamate receptor kainate	0.0055	0.0265	0.0686
Brugia malayi	O-methyltransferase family protein	0.0181	0.0991	0.4015
Plasmodium falciparum	importin beta, putative	0.0022	0.0072	1
Schistosoma mansoni	glutamate receptor kainate	0.0055	0.0265	0.0686
Wolbachia endosymbiont of Brugia malayi	O-methyltransferase	0.0181	0.0991	0.5
Schistosoma mansoni	cpg binding protein	0.0028	0.011	0.0285
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0025	0.0091	0.0236
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0028	0.011	0.0437
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0017	0.0048	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0091	0.0359
Loa Loa (eye worm)	O-methyltransferase	0.0181	0.0991	0.4013
Echinococcus granulosus	histone lysine N methyltransferase MLL3	0.001	0.0003	0.0008
Trichomonas vaginalis	importin beta-1, putative	0.0017	0.0048	0.0091
Onchocerca volvulus		0.0034	0.0142	0.0214
Echinococcus granulosus	glutamate receptor ionotropic kainate	0.004	0.0176	0.0454
Echinococcus multilocularis	dnaJ subfamily B	0.0402	0.2271	0.5872
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0072	0.0279
Schistosoma mansoni	o-methyltransferase	0.0181	0.0991	0.2561
Loa Loa (eye worm)	glutamate receptor 1	0.0025	0.009	0.0353
Brugia malayi	O-methyltransferase	0.0181	0.0991	0.4015
Echinococcus granulosus	dnaJ subfamily B	0.0402	0.2271	0.5872
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.006	0.0292	0.0756
Echinococcus granulosus	glutamate NMDA receptor subunit	0.0025	0.009	0.0232
Brugia malayi	RNA, U transporter 1	0.0061	0.0301	0.1212
Brugia malayi	hypothetical protein	0.0165	0.0902	0.3656
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0025	0.0091	0.0236
Brugia malayi	O-methyltransferase family protein	0.0181	0.0991	0.4015
Echinococcus multilocularis	snurportin 1	0.023	0.1274	0.3294
Echinococcus multilocularis	glutamate receptor, ionotrophic, AMPA 3	0.0029	0.0117	0.0302
Echinococcus multilocularis	glutamate receptor ionotropic kainate	0.004	0.0176	0.0454
Onchocerca volvulus		0.0181	0.0991	0.379
Brugia malayi	hypothetical protein	0.0436	0.2464	1
Brugia malayi	Pre-SET motif family protein	0.017	0.0931	0.3771
Echinococcus granulosus	importin subunit beta 1	0.0022	0.0072	0.0185
Echinococcus granulosus	histone lysine methyltransferase setb	0.0025	0.0091	0.0236
Schistosoma mansoni	microtubule-associated protein tau	0.0679	0.3868	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0128	0.0331
Brugia malayi	Glutamate receptor 1 precursor	0.0025	0.009	0.0356
Schistosoma mansoni	ATP-binding cassette transporter	0.0025	0.009	0.0232
Schistosoma mansoni	cpg binding protein	0.003	0.012	0.031
Echinococcus granulosus	glutamate receptor ionotrophic AMPA 3	0.0029	0.0117	0.0302
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.006	0.0292	0.0756
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.0299	0.0772
Onchocerca volvulus		0.0436	0.2464	1
Entamoeba histolytica	hypothetical protein	0.0031	0.0128	1
Echinococcus granulosus	microtubule associated protein 2	0.0679	0.3868	1
Echinococcus multilocularis	microtubule associated protein 2	0.0679	0.3868	1
Echinococcus granulosus	glutamate receptor ionotropic kainate 3	0.004	0.0176	0.0454
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0023	0.0083	0.0214
Brugia malayi	hypothetical protein	0.0031	0.0128	0.0511
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0025	0.0091	0.0236
Trypanosoma brucei	importin beta-1 subunit, putative	0.0022	0.0072	1
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0016	0.0039	0.01
Schistosoma mansoni	hypothetical protein	0.023	0.1274	0.3294
Schistosoma mansoni	glutamate receptor AMPA	0.0025	0.009	0.0232
Schistosoma mansoni	glutamate receptor NMDA	0.0029	0.0117	0.0302
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.006	0.0292	0.0756
Trichomonas vaginalis	set domain proteins, putative	0.0194	0.1066	1
Echinococcus multilocularis	survival motor neuron protein 1	0.0165	0.0902	0.2332
Entamoeba histolytica	hypothetical protein	0.0031	0.0128	1
Schistosoma mansoni	ran	0.0016	0.0039	0.01
Loa Loa (eye worm)	hypothetical protein	0.0181	0.0991	0.4013
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 3	0.004	0.0176	0.0454
Echinococcus multilocularis	Protein lozenge	0.0055	0.0263	0.068
Schistosoma mansoni	glutamate receptor AMPA	0.0025	0.009	0.0232
Brugia malayi	O-methyltransferase family protein	0.0181	0.0991	0.4015
Brugia malayi	Pre-SET motif family protein	0.0025	0.0091	0.0362
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0016	0.0039	0.01
Schistosoma mansoni	o-methyltransferase	0.0181	0.0991	0.2561
Loa Loa (eye worm)	glutamate receptor 2	0.0025	0.009	0.0353
Echinococcus multilocularis	glutamate (NMDA) receptor subunit	0.0025	0.009	0.0232
Schistosoma mansoni	cpg binding protein	0.003	0.012	0.031
Trypanosoma brucei	importin beta-1 subunit, putative	0.0022	0.0072	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0025	0.0091	0.0236
Onchocerca volvulus		0.0194	0.1066	0.4108
Toxoplasma gondii	HEAT repeat-containing protein	0.0022	0.0072	0.1473
Brugia malayi	Importin beta-1 subunit	0.0022	0.0072	0.0281
Plasmodium vivax	SET domain protein, putative	0.0025	0.0091	1
Leishmania major	importin beta-1 subunit, putative	0.0017	0.0048	1
Schistosoma mansoni	importin beta-1	0.0022	0.0072	0.0185
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0025	0.0091	0.2362
Echinococcus granulosus	snurportin 1	0.023	0.1274	0.3294
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.017	0.0931	0.377
Schistosoma mansoni	glutamate receptor NMDA	0.0025	0.009	0.0232
Schistosoma mansoni	survival motor neuron protein	0.0034	0.0142	0.0367
Echinococcus multilocularis	glutamate receptor 2	0.0025	0.009	0.0232
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0025	0.0091	0.0236
Schistosoma mansoni	lozenge	0.0055	0.0263	0.068
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0017	0.0048	0.0091
Echinococcus multilocularis	importin subunit beta 1	0.0022	0.0072	0.0185
Entamoeba histolytica	hypothetical protein	0.0017	0.0048	0.1043
Echinococcus granulosus	glutamate receptor 2	0.002	0.0064	0.0166
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0016	0.0039	0.0148
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.006	0.0292	0.0756
Schistosoma mansoni	o-methyltransferase	0.0181	0.0991	0.2561
Echinococcus granulosus	Glutamate receptor ionotropic kainate 2	0.006	0.0292	0.0756
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0031	0.0128	0.0331
Echinococcus multilocularis	glutamate receptor 2	0.0029	0.0117	0.0302
Schistosoma mansoni	hypothetical protein	0.0402	0.2271	0.5872
Echinococcus granulosus	glutamate receptor 2	0.0029	0.0117	0.0302
Brugia malayi	Glutamate receptor 2 precursor	0.0025	0.009	0.0356
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0025	0.0091	0.0236
Loa Loa (eye worm)	hypothetical protein	0.0436	0.2464	1
Echinococcus multilocularis	histone lysine N methyltransferase MLL3	0.001	0.0003	0.0008
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.023	0.1274	0.5165
Echinococcus multilocularis	NMDA receptor	0.004	0.0176	0.0454
Mycobacterium leprae	PROBABLE METHYLTRANSFERASE	0.0181	0.0991	0.5
Schistosoma mansoni	hypothetical protein	0.0034	0.0142	0.0367
Echinococcus granulosus	survival motor neuron protein 1	0.0165	0.0902	0.2332
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0016	0.0039	0.5
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0017	0.0048	1
Onchocerca volvulus		0.0181	0.0991	0.379
Entamoeba histolytica	hypothetical protein	0.0031	0.0128	1
Schistosoma mansoni	transcription factor LCR-F1	0.0031	0.0128	0.0331
Plasmodium vivax	importin-beta 2, putative	0.0022	0.0072	0.6235
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0034	0.0142	0.0568
Entamoeba histolytica	hypothetical protein	0.0031	0.0128	1
Schistosoma mansoni	o-methyltransferase	0.0181	0.0991	0.2561
Onchocerca volvulus		0.0028	0.011	0.008
Schistosoma mansoni	ran	0.0016	0.0039	0.01
Echinococcus multilocularis	Glutamate receptor, ionotropic kainate 2	0.006	0.0292	0.0756
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0016	0.0039	0.0146

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (binding)	= 31 %	Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current at 1 uM by volatge clamp technique	ChEMBL.	18374568
Inhibition (binding)	= 31 %	Inhibition of human Kv1.5 channel expressed in mouse L929 cells assessed as blockade of ultra rapidly activating potassium current at 1 uM by volatge clamp technique	ChEMBL.	18374568

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 513153