TDR Targets

Basic information

Technical information

TDR Targets ID: 1543774
Name: 4-(4-methylphenyl)sulfonyl-8-(2,4,6-trimethyl phenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]deca ne
MW: 478.625 | Formula: C23H30N2O5S2
H donors: 0 H acceptors: 4 LogP: 3.47 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)S(=O)(=O)N1CCOC21CCN(CC2)S(=O)(=O)c1c(C)cc(cc1C)C
InChi: 1S/C23H30N2O5S2/c1-17-5-7-21(8-6-17)31(26,27)25-13-14-30-23(25)9-11-24(12-10-23)32(28,29)22-19(3)15-18(2)16-20(22)4/h5-8,15-16H,9-14H2,1-4H3
InChiKey: DDNVYBVKLPJMEO-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	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	ataxin 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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 multilocularis	muscleblind protein	0.0146	0.6184	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0798	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3081	1
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0014	0.0277	0.0449
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	0.5357	0.6125
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.3081	0.3523
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.3081	0.3523
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0029	0.097	0.9454
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3081	1
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0025	0.0798	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0019	0.0512	0.6421
Echinococcus granulosus	muscleblind protein	0.0146	0.6184	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0798	0.0912
Trypanosoma brucei	PAB1-binding protein , putative	0.003	0.1026	1
Plasmodium vivax	SET domain protein, putative	0.0029	0.097	0.9454
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.097	0.3149
Brugia malayi	Pre-SET motif family protein	0.0203	0.8746	1
Onchocerca volvulus		0.0029	0.097	0.097
Onchocerca volvulus	Huntingtin homolog	0.012	0.5012	0.5012
Onchocerca volvulus	Huntingtin homolog	0.012	0.5012	0.5012
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0466	0.5844
Brugia malayi	Smad1	0.0009	0.0056	0.0064
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0798	0.0912
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0019	0.0512	0.5
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1026	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0512	0.0586
Plasmodium vivax	acyl-CoA synthetase, putative	0.0019	0.0512	0.4992
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1848	0.5997
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0025	0.0798	1
Loa Loa (eye worm)	hypothetical protein	0.012	0.5012	0.5731
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0025	0.0798	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.3081	0.3523
Echinococcus granulosus	tar DNA binding protein	0.0076	0.3081	0.4983
Brugia malayi	MH2 domain containing protein	0.0127	0.5357	0.6125
Brugia malayi	MH2 domain containing protein	0.0009	0.0056	0.0064
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1848	0.2988
Leishmania major	hypothetical protein, conserved	0.003	0.1026	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3081	1
Brugia malayi	Muscleblind-like protein	0.0146	0.6184	0.707
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1848	0.5997
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0056	0.009
Brugia malayi	hypothetical protein	0.003	0.1026	0.1174
Loa Loa (eye worm)	RNA binding protein	0.0076	0.3081	0.3523
Echinococcus granulosus	Smad4	0.0009	0.0056	0.009
Schistosoma mansoni	Smad4	0.0009	0.0056	0.0181
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.097	0.3149
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0056	0.0064
Brugia malayi	Pre-SET motif family protein	0.0029	0.097	0.1109
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0798	1
Echinococcus granulosus	5'partial\|histone lysine N methyltransferase SETDB2	0.0028	0.0922	0.1492
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0798	0.0912
Brugia malayi	hypothetical protein	0.012	0.5012	0.5731
Loa Loa (eye worm)	hypothetical protein	0.012	0.5012	0.5731
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0798	0.7774
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0056	0.0181
Brugia malayi	TAR-binding protein	0.0076	0.3081	0.3523
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0056	0.009
Plasmodium vivax	ataxin-2 like protein, putative	0.003	0.1026	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0798	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0203	0.8746	1
Echinococcus multilocularis	muscleblind protein 1	0.0146	0.6184	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0798	0.0912
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0025	0.0798	1
Echinococcus multilocularis	histone lysine N methyltransferase SETMAR	0.0029	0.097	0.1569
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0049	0.1848	0.2113
Schistosoma mansoni	histone-lysine n-methyltransferase suv9	0.0029	0.097	0.3149
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0798	1
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0512	0.0586
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0014	0.0277	0.0449
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0466	0.5844
Plasmodium falciparum	acyl-CoA synthetase	0.0019	0.0512	0.4992
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0025	0.0798	1
Brugia malayi	RNA binding protein	0.0076	0.3081	0.3523
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.1026	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0025	0.0798	1
Brugia malayi	AMP-binding enzyme family protein	0.0025	0.0798	0.0912
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0512	0.0586
Brugia malayi	hypothetical protein	0.002	0.0545	0.0623
Mycobacterium ulcerans	hypothetical protein	0.0025	0.0798	1
Plasmodium falciparum	ataxin-2 like protein, putative	0.003	0.1026	1
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0025	0.0798	1
Toxoplasma gondii	LsmAD domain-containing protein	0.003	0.1026	1
Loa Loa (eye worm)	hypothetical protein	0.0146	0.6184	0.707
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	0.5357	0.6125
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0512	0.0586
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0049	0.1848	0.2988
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0056	0.0064
Echinococcus granulosus	histone lysine methyltransferase setb	0.0029	0.097	0.1569
Echinococcus granulosus	smad	0.0009	0.0056	0.009
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0056	0.009
Loa Loa (eye worm)	hypothetical protein	0.0146	0.6184	0.707
Loa Loa (eye worm)	hypothetical protein	0.0019	0.0512	0.0586
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.3081	0.4983
Brugia malayi	MH1 domain containing protein	0.0009	0.0056	0.0064
Onchocerca volvulus		0.0025	0.0798	0.0798
Mycobacterium ulcerans	acyl-CoA synthetase	0.0025	0.0798	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0029	0.097	0.3149
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3081	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0466	0.5844
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0798	0.7774
Echinococcus multilocularis	Smad4	0.0009	0.0056	0.009
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0056	0.0181
Schistosoma mansoni	smad	0.0009	0.0056	0.0181
Schistosoma mansoni	hypothetical protein	0.0014	0.0277	0.09
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1848	0.2988
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0049	0.1848	0.5997
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0798	0.0912
Entamoeba histolytica	acyl-coA synthetase, putative	0.0025	0.0798	1
Loa Loa (eye worm)	Smad1	0.0009	0.0056	0.0064
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0019	0.0512	0.6421
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0056	0.0181
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0049	0.1848	0.2113
Loa Loa (eye worm)	hypothetical protein	0.003	0.1026	0.1174
Brugia malayi	MH1 domain containing protein	0.0009	0.0056	0.0064
Trypanosoma cruzi	PAB1-binding protein , putative	0.003	0.1026	1
Echinococcus multilocularis	smad	0.0009	0.0056	0.009
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0025	0.0798	1
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0056	0.0181
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.3081	1
Echinococcus multilocularis	histone lysine methyltransferase setb histone lysine methyltransferase eggless	0.0029	0.097	0.1569
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0049	0.1848	0.2988
Loa Loa (eye worm)	hypothetical protein	0.0029	0.097	0.1109
Trichomonas vaginalis	set domain proteins, putative	0.0232	1	1
Brugia malayi	MH2 domain containing protein	0.0009	0.0056	0.0064
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0056	0.009
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0018	0.0466	0.5844
Leishmania major	4-coumarate:coa ligase-like protein	0.0025	0.0798	0.7774

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.1689 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	3.9811 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.6535 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	32.6294 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	84.9214 uM	PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	100 uM	PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23
Homo sapiens	ChEMBL23

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: CHEMBL1728389

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 1543774