TDR Targets

Basic information

Technical information

TDR Targets ID: 1436703
Name: N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-m ethylphenyl)-4-morpholin-4-ylsulfonylbenzamid e
MW: 476.566 | Formula: C22H24N2O6S2
H donors: 0 H acceptors: 5 LogP: 1.49 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C(N(c1ccc(cc1)C)C1C=CS(=O)(=O)C1)c1ccc(cc1)S(=O)(=O)N1CCOCC1
InChi: 1S/C22H24N2O6S2/c1-17-2-6-19(7-3-17)24(20-10-15-31(26,27)16-20)22(25)18-4-8-21(9-5-18)32(28,29)23-11-13-30-14-12-23/h2-10,15,20H,11-14,16H2,1H3
InChiKey: KYAKABFTXJUMNN-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

N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholinosulfonyl-benzamide
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholinosulfonylbenzamide
N-(1,1-diketo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholinosulfonyl-benzamide
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-N-(4-methylphenyl)-4-morpholin-4-ylsulfonyl-benzamide
SMR000029024
MLS000863487
MLS000093406
N-(1,1-dioxido-2,3-dihydrothien-3-yl)-N-(4-methylphenyl)-4-(morpholin-4-ylsulfonyl)benzamide

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	penicillin-binding protein	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Possible penicillin-binding protein	Get druggable targets OG5_149948	All targets in OG5_149948
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	hypothetical protein	0.0216	0.7513	1
Brugia malayi	beta-lactamase	0.0043	0.0493	0.0656
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0043	0.0493	0.0656
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.4579	0.6094
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0493	0.0514
Leishmania major	mitochondrial DNA polymerase beta-PAK, putative	0.0128	0.3925	0.4043
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0656
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0075	0.1765	0.235
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0656
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0493	0.0514
Brugia malayi	beta-lactamase family protein	0.0043	0.0493	0.0656
Echinococcus granulosus	survival motor neuron protein 1	0.0216	0.7513	1
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0128	0.3925	0.4043
Toxoplasma gondii	ABC1 family protein	0.0043	0.0493	0.3194
Trypanosoma brucei	mitochondrial DNA polymerase beta	0.0271	0.9708	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0493	0.0982
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0046	0.061	0.0629
Schistosoma mansoni	hypothetical protein	0.0155	0.5024	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0901	0.1793
Mycobacterium tuberculosis	Probable fructose-bisphosphate aldolase Fba	0.0131	0.4033	0.3723
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0043	0.0493	0.0982
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0493	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0656
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0075	0.1765	0.1338
Echinococcus multilocularis	dna polymerase kappa	0.0075	0.1765	0.235
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Trypanosoma brucei	DNA polymerase beta thumb, putative	0.0038	0.0273	0.0281
Echinococcus granulosus	beta LACTamase domain containing family member	0.0043	0.0493	0.0656
Trypanosoma cruzi	mitochondrial DNA polymerase beta-PAK, putative	0.0038	0.0273	0.0281
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0075	0.1765	0.235
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0268	0.9586	1
Mycobacterium leprae	Probable fructose bisphosphate aldolase Fba	0.0131	0.4033	1
Loa Loa (eye worm)	hypothetical protein	0.0216	0.7513	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0268	0.9586	1
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0143	0.4512	0.4227
Loa Loa (eye worm)	hypothetical protein	0.0121	0.3638	0.4842
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0493	0.0656
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0493	0.0656
Brugia malayi	MH2 domain containing protein	0.0144	0.4579	0.6094
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0493	0.0514
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0493	0.0508
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0493	0.0508
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0493	0.0514
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0075	0.1765	0.3514
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0268	0.9586	1
Echinococcus multilocularis	dna polymerase eta	0.0121	0.3638	0.4842
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0075	0.1765	0.1818
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0493	0.0514
Leishmania major	mitochondrial DNA polymerase beta	0.0271	0.9708	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0901	0.1199
Toxoplasma gondii	hypothetical protein	0.0044	0.05	0.3238
Echinococcus granulosus	dna polymerase kappa	0.0075	0.1765	0.235
Schistosoma mansoni	hypothetical protein	0.0044	0.0521	0.1037
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Schistosoma mansoni	hypothetical protein	0.0155	0.5024	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0268	0.9586	1
Brugia malayi	Pre-SET motif family protein	0.0186	0.6295	0.8378
Echinococcus granulosus	geminin	0.0155	0.5024	0.6686
Brugia malayi	ImpB/MucB/SamB family protein	0.0075	0.1765	0.235
Giardia lamblia	Fructose-bisphosphate aldolase	0.0268	0.9586	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0054	0.0901	0.1199
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0075	0.1765	0.235
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0075	0.1765	0.3514
Treponema pallidum	fructose-bisphosphate aldolase	0.0268	0.9586	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.0052	0.0823	0.0848
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0901	0.1199
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0656
Mycobacterium ulcerans	hypothetical protein	0.0143	0.4512	1
Plasmodium falciparum	basic transcription factor 3b, putative	0.0031	0	0.5
Leishmania major	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Brugia malayi	Iron-sulfur cluster assembly accessory protein	0.0044	0.0521	0.0693
Leishmania major	hypothetical protein, conserved	0.0043	0.0493	0.0508
Onchocerca volvulus		0.0044	0.0521	0.004
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0054	0.0901	0.1199
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0656
Trypanosoma brucei	unspecified product	0.0052	0.0823	0.0848
Mycobacterium ulcerans	fructose-bisphosphate aldolase	0.0131	0.4033	0.8807
Echinococcus granulosus	dna polymerase eta	0.0121	0.3638	0.4842
Trichomonas vaginalis	esterase, putative	0.0043	0.0493	0.0514
Trypanosoma brucei	DNA polymerase IV, putative	0.0075	0.1765	0.1818
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0075	0.1765	0.1842
Schistosoma mansoni	survival motor neuron protein	0.0044	0.0521	0.1037
Toxoplasma gondii	ImpB/MucB/SamB family protein	0.0069	0.1544	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0052	0.0823	0.0848
Schistosoma mansoni	DNA polymerase eta	0.0121	0.3638	0.7241
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Trypanosoma brucei	unspecified product	0.0052	0.0823	0.0848
Leishmania major	DNA polymerase eta, putative	0.0069	0.1544	0.159
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Brugia malayi	ImpB/MucB/SamB family protein	0.0121	0.3638	0.4842
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0268	0.9586	1
Trypanosoma brucei	DNA polymerase eta, putative	0.0121	0.3638	0.3747
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0271	0.9708	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0901	0.1793
Mycobacterium ulcerans	DNA polymerase IV	0.0075	0.1765	0.3166
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0054	0.0901	0.1199
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0268	0.9586	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0493	0.0656
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.4579	0.6094
Echinococcus multilocularis	geminin	0.0155	0.5024	0.6686
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0186	0.6295	0.8378
Trypanosoma cruzi	DNA polymerase eta, putative	0.0121	0.3638	0.3747
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0493	0.0656
Trichomonas vaginalis	DNA polymerase eta, putative	0.0075	0.1765	0.1842
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0268	0.9586	1
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0038	0.0273	0.0281
Onchocerca volvulus		0.0212	0.734	1
Trypanosoma cruzi	DNA polymerase eta, putative	0.0069	0.1544	0.159
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0493	0.0508
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0493	0.0656
Mycobacterium ulcerans	DNA polymerase IV	0.0075	0.1765	0.3166
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0268	0.9586	1
Trypanosoma brucei	mitochondrial DNA polymerase beta-PAK	0.0128	0.3925	0.4043
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0075	0.1765	0.1338
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Trichomonas vaginalis	set domain proteins, putative	0.0212	0.734	0.7657
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0268	0.9586	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0075	0.1765	0.1842
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0054	0.0901	0.1793
Trypanosoma brucei	DNA polymerase IV, putative	0.0075	0.1765	0.1818
Trypanosoma cruzi	mitochondrial DNA polymerase beta, putative	0.0271	0.9708	1
Trypanosoma brucei	unspecified product	0.0075	0.1765	0.1818
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0268	0.9586	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0052	0.0823	0.0848
Trypanosoma cruzi	DNA polymerase beta thumb, putative	0.0038	0.0273	0.0281
Leishmania major	DNA polymerase eta, putative	0.0121	0.3638	0.3747
Trypanosoma brucei	DNA polymerase kappa, putative	0.0075	0.1765	0.1818
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0054	0.0901	0.1199
Trypanosoma brucei	DNA polymerase IV, putative	0.0075	0.1765	0.1818
Echinococcus multilocularis	survival motor neuron protein 1	0.0216	0.7513	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.631 um	PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]	ChEMBL.	No reference
Potency (functional)	6.3096 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	8.2753 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)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	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: CHEMBL1599724

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 1436703