TDR Targets

Basic information

Technical information

TDR Targets ID: 291124
Name: S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]ph enyl] 4-methoxybenzenecarbothioate
MW: 484.545 | Formula: C23H20N2O6S2
H donors: 2 H acceptors: 5 LogP: 3.43 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C(=O)Sc1ccccc1C(=O)Nc1ccc(cc1)S(=O)(=O)NC(=O)C
InChi: 1S/C23H20N2O6S2/c1-15(26)25-33(29,30)19-13-9-17(10-14-19)24-22(27)20-5-3-4-6-21(20)32-23(28)16-7-11-18(31-2)12-8-16/h3-14H,1-2H3,(H,24,27)(H,25,26)
InChiKey: LNCCELYKXWHZHF-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

4-methoxybenzenecarbothioic acid S-[2-[[4-(acetylsulfamoyl)anilino]-oxomethyl]phenyl] ester
S-[2-[[4-(ethanoylsulfamoyl)phenyl]carbamoyl]phenyl] 4-methoxybenzenecarbothioate
4-methoxythiobenzoic acid S-[2-[[4-(acetylsulfamoyl)phenyl]carbamoyl]phenyl] ester
4-methoxybenzenecarbothioic acid S-[2-[[[4-(acetylsulfamoyl)phenyl]amino]-oxomethyl]phenyl] ester
AIDS-071879
AIDS071879
N-{[4-({2-[(4-Methoxyphenyl)carbonylthio]phenyl}carbonylamino)phenyl]sulfonyl}acetamide
NSC694551

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	0.0265	0.0873	0.0873
Echinococcus granulosus	sterol regulatory element binding protein	0.0109	0.0268	0.0268
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0148	0.0419	0.0391
Echinococcus multilocularis	kelch ECH associated protein 1	0.0183	0.0556	0.0556
Leishmania major	ribonucleoside-diphosphate reductase large chain, putative	0.2618	1	1
Mycobacterium ulcerans	transcriptional regulator NrdR	0.0335	0.1146	0.1278
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0077	0.0144	0.0144
Brugia malayi	Hydroxymethylglutaryl-coenzyme A reductase family protein	0.0265	0.0873	0.0873
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0109	0.0268	0.0268
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0183	0.0556	0.0556
Echinococcus granulosus	ribonucleoside diphosphate reductase large	0.2618	1	1
Echinococcus granulosus	hydroxymethylglutaryl coenzyme A reductase	0.0265	0.0873	0.0873
Brugia malayi	Latrophilin receptor protein 2	0.0077	0.0144	0.0144
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein)	0.0148	0.0419	0.045
Plasmodium vivax	ribonucleoside-diphosphate reductase large chain, putative	0.2618	1	1
Schistosoma mansoni	hypothetical protein	0.0077	0.0144	0.0144
Brugia malayi	glutathione reductase	0.0061	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0064	0.0095	0.0095
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein)	0.2283	0.8699	1
Chlamydia trachomatis	ribonucleoside-diphosphate reductase subunit alpha	0.2618	1	1
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0148	0.0419	0.0391
Plasmodium falciparum	ribonucleoside-diphosphate reductase large subunit, putative	0.2618	1	1
Schistosoma mansoni	ribonucleoside-diphosphate reductase alpha subunit	0.2618	1	1
Plasmodium falciparum	plasmepsin IV	0.0064	0.0095	0.0066
Brugia malayi	eukaryotic initiation factor 4A	0.0047	0.0029	0.0029
Loa Loa (eye worm)	aspartic protease BmAsp-2	0.0064	0.0095	0.0095
Plasmodium vivax	plasmepsin IV, putative	0.0064	0.0095	0.0066
Chlamydia trachomatis	transcriptional repressor NrdR	0.0335	0.1146	0.0758
Schistosoma mansoni	cathepsin D (A01 family)	0.0157	0.0455	0.0455
Echinococcus multilocularis	GPCR, family 2	0.0077	0.0144	0.0144
Trypanosoma brucei	ribonucleoside-diphosphate reductase large chain	0.2618	1	1
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0265	0.0873	0.0846
Plasmodium vivax	thioredoxin reductase, putative	0.0061	0.0083	0.0054
Mycobacterium tuberculosis	Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase)	0.0821	0.3028	0.3459
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0047	0.0029	0.0029
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0077	0.0144	0.0144
Schistosoma mansoni	serine-type protease inhibitor	0.0438	0.1545	0.1545
Schistosoma mansoni	hypothetical protein	0.0167	0.0491	0.0491
Echinococcus multilocularis	Niemann Pick C1 protein	0.0109	0.0268	0.0268
Plasmodium falciparum	thioredoxin reductase	0.0061	0.0083	0.0054
Schistosoma mansoni	DEAD box ATP-dependent RNA helicase	0.0047	0.0029	0.0029
Echinococcus multilocularis	ribonucleoside diphosphate reductase large	0.2618	1	1
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0148	0.0419	0.0391
Schistosoma mansoni	memapsin-2 (A01 family)	0.0429	0.1508	0.1508
Echinococcus multilocularis	Kelch repeat type 1	0.0184	0.0558	0.0558
Echinococcus multilocularis	caspase 2	0.0057	0.0067	0.0067
Schistosoma mansoni	serine-type protease inhibitor	0.0438	0.1545	0.1545
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0244	0.0791	0.0791
Mycobacterium tuberculosis	Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain)	0.0148	0.0419	0.045
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain, putative	0.0148	0.0419	0.0391
Echinococcus multilocularis	kelch ECH associated protein 1	0.0183	0.0556	0.0556
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.07	0.2561	0.2539
Echinococcus granulosus	eukaryotic initiation factor 4A III	0.0047	0.0029	0.0029
Toxoplasma gondii	ribonucleoside-diphosphate reductase small subunit	0.0148	0.0419	0.0391
Echinococcus granulosus	kelch ECH associated protein 1	0.0183	0.0556	0.0556
Mycobacterium leprae	conserved hypothetical protein	0.0335	0.1146	0.1278
Brugia malayi	ribonucleotide reductase 2	0.0148	0.0419	0.0419
Trichomonas vaginalis	Clan AA, family A1, cathepsin D-like aspartic peptidase	0.0064	0.0095	0.0076
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.0148	0.0419	0.0391
Trypanosoma cruzi	ribonucleoside-diphosphate reductase small chain, putative	0.0148	0.0419	0.0391
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0148	0.0419	0.0391
Toxoplasma gondii	ribonucleoside-diphosphate reductase large chain	0.2618	1	1
Brugia malayi	Thioredoxin reductase	0.0061	0.0083	0.0083
Trypanosoma cruzi	trypanothione reductase, putative	0.0061	0.0083	0.0054
Loa Loa (eye worm)	thioredoxin reductase	0.0061	0.0083	0.0083
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0029	0.0029
Toxoplasma gondii	aspartyl proteinase (eimepsin), putative	0.0064	0.0095	0.0066
Schistosoma mansoni	transcription factor LCR-F1	0.007	0.0116	0.0116
Leishmania major	3-hydroxy-3-methylglutaryl-CoA reductase	0.0265	0.0873	0.0846
Plasmodium falciparum	plasmepsin I	0.0064	0.0095	0.0066
Echinococcus multilocularis	eukaryotic initiation factor 4A III	0.0047	0.0029	0.0029
Plasmodium falciparum	ribonucleoside-diphosphate reductase small chain, putative	0.0148	0.0419	0.0391
Echinococcus multilocularis	protein patched	0.0109	0.0268	0.0268
Trypanosoma brucei	trypanothione reductase	0.0061	0.0083	0.0054
Echinococcus granulosus	kelch ECH associated protein 1 like	0.0183	0.0556	0.0556
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0124	0.0327	0.0344
Schistosoma mansoni	hypothetical protein	0.0077	0.0144	0.0144
Schistosoma mansoni	subfamily A1A unassigned peptidase (A01 family)	0.0064	0.0095	0.0095
Brugia malayi	CHE-14 protein	0.0109	0.0268	0.0268
Mycobacterium ulcerans	hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase	0.0265	0.0873	0.0962
Toxoplasma gondii	aspartyl protease ASP1	0.0064	0.0095	0.0066
Echinococcus granulosus	thioredoxin glutathione reductase	0.0061	0.0083	0.0083
Plasmodium falciparum	glutathione reductase	0.0061	0.0083	0.0054
Echinococcus multilocularis	ribonucleoside diphosphate reductase subunit	0.0148	0.0419	0.0419
Echinococcus granulosus	Niemann Pick C1 protein	0.0109	0.0268	0.0268
Loa Loa (eye worm)	glutathione reductase	0.0061	0.0083	0.0083
Entamoeba histolytica	hypothetical protein	0.007	0.0116	1
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0077	0.0144	0.0144
Loa Loa (eye worm)	hypothetical protein	0.0244	0.0791	0.0791
Brugia malayi	latrophilin 2 splice variant baaae	0.0167	0.0491	0.0491
Echinococcus multilocularis	cathepsin d (lysosomal aspartyl protease)	0.0064	0.0095	0.0095
Plasmodium vivax	glutathione reductase, putative	0.0061	0.0083	0.0054
Mycobacterium ulcerans	ribonucleotide-diphosphate reductase subunit alpha	0.2283	0.8699	1
Schistosoma mansoni	hydroxymethylglutaryl-CoA reductase (NADPH)	0.0265	0.0873	0.0873
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.007	0.0116	0.0116
Schistosoma mansoni	caspase-7 (C14 family)	0.0057	0.0067	0.0067
Echinococcus granulosus	ribonucleoside diphosphate reductase subunit	0.0148	0.0419	0.0419
Giardia lamblia	3-hydroxy-3-methylglutaryl-coenzyme A reductase	0.0124	0.0327	1
Toxoplasma gondii	thioredoxin reductase	0.0061	0.0083	0.0054
Entamoeba histolytica	hypothetical protein	0.007	0.0116	1
Echinococcus multilocularis	eukaryotic initiation factor 4A	0.0047	0.0029	0.0029
Trypanosoma cruzi	3-hydroxy-3-methylglutaryl-CoA reductase	0.0265	0.0873	0.0846
Loa Loa (eye worm)	hypothetical protein	0.0109	0.0268	0.0268
Plasmodium vivax	ribonucleoside-diphosphate reductase small chain, putative	0.0148	0.0419	0.0391
Schistosoma mansoni	ribonucleoside-diphosphate reductase small chain	0.0148	0.0419	0.0419
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0491	0.0491
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0077	0.0144	0.0144
Trypanosoma cruzi	ribonucleoside-diphosphate reductase large chain, putative	0.2618	1	1
Mycobacterium leprae	RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN)	0.2283	0.8699	1
Schistosoma mansoni	hypothetical protein	0.0077	0.0144	0.0144
Schistosoma mansoni	cathepsin D (A01 family)	0.0157	0.0455	0.0455
Echinococcus granulosus	caspase 2	0.0057	0.0067	0.0067
Echinococcus granulosus	GPCR family 2	0.0077	0.0144	0.0144
Plasmodium falciparum	ribonucleoside-diphosphate reductase small chain, putative	0.005	0.004	0.0011
Echinococcus granulosus	Protein patched homolog 1	0.0109	0.0268	0.0268
Schistosoma mansoni	hypothetical protein	0.007	0.0116	0.0116
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0244	0.0791	0.0791
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0124	0.0327	0.0344
Onchocerca volvulus	Cell death protein 3 homolog	0.0057	0.0067	1
Plasmodium falciparum	plasmepsin II	0.0064	0.0095	0.0066
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0244	0.0791	0.0791
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.007	0.0116	0.0116
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0067	0.0067
Onchocerca volvulus	Eukaryotic initiation factor 4A homolog	0.0047	0.0029	0.4352
Trypanosoma brucei	ribonucleoside-diphosphate reductase small chain	0.005	0.004	0.0011
Echinococcus multilocularis	protein dispatched 1	0.0109	0.0268	0.0268
Echinococcus multilocularis	hydroxymethylglutaryl coenzyme A reductase	0.0265	0.0873	0.0873
Treponema pallidum	ribonucleotide-diphosphate reductase subunit beta	0.0148	0.0419	0.0391
Schistosoma mansoni	patched 1	0.0109	0.0268	0.0268
Plasmodium vivax	aspartyl proteinase, putative	0.0064	0.0095	0.0066
Plasmodium falciparum	plasmepsin VI	0.0064	0.0095	0.0066
Echinococcus granulosus	eukaryotic initiation factor 4A	0.0047	0.0029	0.0029
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0061	0.0083	0.0063
Loa Loa (eye worm)	ribonucleoside-diphosphate reductase large subunit	0.2618	1	1
Brugia malayi	hypothetical protein	0.007	0.0116	0.0116
Leishmania major	trypanothione reductase	0.0061	0.0083	0.0054
Wolbachia endosymbiont of Brugia malayi	ribonucleotide-diphosphate reductase subunit alpha	0.2283	0.8699	1
Loa Loa (eye worm)	hypothetical protein	0.0077	0.0144	0.0144
Schistosoma mansoni	hypothetical protein	0.0184	0.0558	0.0558
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0109	0.0268	0.0268
Echinococcus granulosus	cathepsin d lysosomal aspartyl protease	0.0064	0.0095	0.0095
Echinococcus multilocularis	sterol regulatory element binding protein	0.0109	0.0268	0.0268
Treponema pallidum	ribonucleotide-diphosphate reductase subunit alpha	0.2618	1	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0077	0.0144	0.0144
Trichomonas vaginalis	conserved hypothetical protein	0.0109	0.0268	0.0276
Leishmania major	ribonucleoside-diphosphate reductase small chain, putative	0.0148	0.0419	0.0391
Entamoeba histolytica	hypothetical protein	0.007	0.0116	1
Trypanosoma brucei	3-hydroxy-3-methylglutaryl-CoA reductase, putative	0.0265	0.0873	0.0846
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0061	0.0083	0.0083
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0077	0.0144	0.0144
Schistosoma mansoni	hypothetical protein	0.0077	0.0144	0.0144
Trichomonas vaginalis	ribonucleoside-diphosphate reductase alpha chain, putative	0.2283	0.8699	1
Mycobacterium tuberculosis	Probable transcriptional regulatory protein NrdR	0.0335	0.1146	0.1288
Trichomonas vaginalis	3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative	0.0124	0.0327	0.0344
Loa Loa (eye worm)	ribonucleotide reductase M2 B	0.0148	0.0419	0.0419
Plasmodium vivax	ribonucleotide reductase small subunit, putative	0.005	0.004	0.0011
Entamoeba histolytica	hypothetical protein	0.007	0.0116	1
Brugia malayi	Cell death protein 3 precursor	0.0057	0.0067	0.0067

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 3.5 RFU min-1	Nucleocapsid p7 protein (NCp7) zinc finger domain reactivity was measured by Trp37 fluorescence assay expressed as the average decrease in relative fluorescence units over 30 min	ChEMBL.	9888834
EC50 (functional)	= 2.8 uM	Effective antiviral concentration against HIV-1 infected CEM-SS cells	ChEMBL.	9888834
IC50 (functional)	= 43.7 uM	Antiviral activity against HIV-1 infected CEM-SS cells was determined in XTT cytoprotection assay	ChEMBL.	9888834
TI (ADMET)	= 15.6	Therapeutic index (EC50 / IC50)	ChEMBL.	9888834

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: CHEMBL171114
PubChem: 393138

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 291124