TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.515 | Formula: C22H24N4O5S
H donors: 1 H acceptors: 4 LogP: 2.98 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: [O-][N+](=O)c1ccc(cc1)S(=O)(=O)NCC(c1ccco1)N1CCN(CC1)c1ccccc1
InChi: 1S/C22H24N4O5S/c27-26(28)19-8-10-20(11-9-19)32(29,30)23-17-21(22-7-4-16-31-22)25-14-12-24(13-15-25)18-5-2-1-3-6-18/h1-11,16,21,23H,12-15,17H2
InChiKey: GSGFCOYACDNHQT-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

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
Schistosoma mansoni	hypothetical protein	0.002	0.0033	0.063
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0202	0.0192
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0052	0.0074
Brugia malayi	Bromodomain containing protein	0.0037	0.0141	0.0164
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0011	0.0207
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0165	0.2038
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0052	1
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0011	0.0207
Echinococcus multilocularis	expressed conserved protein	0.009	0.0474	0.0464
Schistosoma mansoni	histone-lysine n-methyltransferase setb1	0.0017	0.0011	0.0207
Schistosoma mansoni	bromodomain containing protein	0.0061	0.0295	0.5666
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0187	0.0247
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0023	0.0052	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0052	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0187	0.0176
Onchocerca volvulus		0.0023	0.0052	0.5
Plasmodium vivax	acyl-CoA synthetase, putative	0.0017	0.0015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0095	0.051	0.0906
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0015	0.0007
Trypanosoma brucei	ISWI complex protein	0.0015	0	0.5
Schistosoma mansoni	acetyl-CoA C-acetyltransferase	0.0022	0.0044	0.0856
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.077	1
Echinococcus multilocularis	zinc finger protein	0.0019	0.0026	0.0016
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0035	0.0127	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0015	0.0007
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0165	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0052	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0052	0.0074
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0052	1
Echinococcus granulosus	expressed conserved protein	0.009	0.0474	0.61
Schistosoma mansoni	patched 1	0.0041	0.0165	0.3183
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0071	0.0354	0.4521
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0023	0.0052	1
Brugia malayi	hypothetical protein	0.0071	0.0354	0.0553
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.051	1
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0165	0.0281
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0023	0.0052	1
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0058	0.0273	0.3449
Echinococcus multilocularis	protein patched	0.0041	0.0165	0.0155
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0023	0.0052	1
Entamoeba histolytica	hypothetical protein	0.0071	0.0354	0.6589
Entamoeba histolytica	hypothetical protein	0.0071	0.0354	0.6589
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0187	0.232
Mycobacterium ulcerans	acyl-CoA synthetase	0.0023	0.0052	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0156	0.3003
Echinococcus granulosus	zinc finger protein	0.0019	0.0026	0.0204
Loa Loa (eye worm)	hypothetical protein	0.0886	0.5523	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0187	0.3595
Echinococcus granulosus	bromodomain adjacent to zinc finger domain	0.0035	0.0127	0.1527
Brugia malayi	CHE-14 protein	0.0041	0.0165	0.0208
Echinococcus granulosus	fetal alzheimer antigen falz	0.0022	0.0044	0.0444
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0165	0.2038
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0052	0.5
Loa Loa (eye worm)	bromodomain containing protein	0.0017	0.0015	0.0007
Entamoeba histolytica	hypothetical protein	0.0071	0.0354	0.6589
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0015	0.0007
Echinococcus multilocularis	fetal alzheimer antigen, falz	0.0022	0.0044	0.0034
Entamoeba histolytica	hypothetical protein	0.0071	0.0354	0.6589
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.051	0.05
Echinococcus multilocularis	bromodomain adjacent to zinc finger domain	0.0058	0.0273	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0156	0.0264
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0017	0.0015	0.5
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0015	0.0007
Loa Loa (eye worm)	hypothetical protein	0.0068	0.034	0.0598
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.052	1
Schistosoma mansoni	transcription factor LCR-F1	0.0071	0.0354	0.6809
Schistosoma mansoni	hypothetical protein	0.0039	0.0156	0.3003
Schistosoma mansoni	methyl-cpg binding protein mbd	0.0017	0.0011	0.0207
Schistosoma mansoni	hypothetical protein	0.0039	0.0156	0.3003
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0023	0.0052	1
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0165	0.0155
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0187	0.0319
Loa Loa (eye worm)	PHD-finger family protein	0.002	0.0033	0.004
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0023	0.0052	0.5
Loa Loa (eye worm)	NNMT/PNMT/TEMT family protein	0.0886	0.5523	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0023	0.0052	1
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.051	0.6583
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0142	0.0237
Loa Loa (eye worm)	hypothetical protein	0.0886	0.5523	1
Loa Loa (eye worm)	hypothetical protein	0.005	0.0224	0.0386
Schistosoma mansoni	hypothetical protein	0.0071	0.0354	0.6809
Schistosoma mansoni	hypothetical protein	0.0039	0.0156	0.3003
Brugia malayi	Bromodomain containing protein	0.0073	0.0366	0.0575
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.051	0.0839
Trypanosoma cruzi	ISWI complex protein	0.0015	0	0.5
Trypanosoma cruzi	ISWI complex protein	0.0015	0	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0187	0.232
Mycobacterium ulcerans	hypothetical protein	0.0023	0.0052	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0017	0.0015	0.139
Loa Loa (eye worm)	hypothetical protein	0.0017	0.0015	0.0007
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0187	0.3595
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0168	0.0285
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.077	0.076
Leishmania major	4-coumarate:coa ligase-like protein	0.0023	0.0052	1
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0165	0.0281
Brugia malayi	NNMT/PNMT/TEMT family protein	0.0886	0.5523	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0187	0.0176
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0071	0.0354	0.0344
Plasmodium falciparum	acyl-CoA synthetase	0.0017	0.0015	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0187	0.3595
Schistosoma mansoni	zinc finger protein	0.0019	0.0026	0.0505
Loa Loa (eye worm)	hypothetical protein	0.0023	0.0052	0.0074
Brugia malayi	PHD-finger family protein	0.0024	0.0059	0.0013

Activities

No activities found for this compound.

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

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 697594