TDR Targets

Basic information

Technical information

TDR Targets ID: 1243013
Name: N-(3-acetylphenyl)-1-ethylsulfonyl-2,3-dihydr oindole-5-carboxamide
MW: 372.438 | Formula: C19H20N2O4S
H donors: 1 H acceptors: 4 LogP: 1.99 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCS(=O)(=O)N1CCc2c1ccc(c2)C(=O)Nc1cccc(c1)C(=O)C
InChi: 1S/C19H20N2O4S/c1-3-26(24,25)21-10-9-15-11-16(7-8-18(15)21)19(23)20-17-6-4-5-14(12-17)13(2)22/h4-8,11-12H,3,9-10H2,1-2H3,(H,20,23)
InChiKey: PTDWFWZOFDXOSV-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-(3-acetylphenyl)-1-ethylsulfonyl-indoline-5-carboxamide
N-(3-acetylphenyl)-1-ethylsulfonyl-5-indolinecarboxamide
N-(3-ethanoylphenyl)-1-ethylsulfonyl-2,3-dihydroindole-5-carboxamide
D348-0095
NCGC00119225-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	tumor protein p53	Starlite/ChEMBL	No references
Homo sapiens	microtubule-associated protein tau	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Echinococcus granulosus	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	microtubule associated protein 2	Get druggable targets OG5_133504	All targets in OG5_133504
Echinococcus multilocularis	tumor protein p63	Get druggable targets OG5_140038	All targets in OG5_140038
Schistosoma japonicum	ko:K04380 microtubule-associated protein tau, putative	Get druggable targets OG5_133504	All targets in OG5_133504
Schistosoma mansoni	microtubule-associated protein tau	Get druggable targets OG5_133504	All targets in OG5_133504

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0033	0.0089	0.0297
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0379	0.0411
Entamoeba histolytica	carbonic anhydrase, putative	0.005	0.0256	1
Toxoplasma gondii	inorganic anion transporter, sulfate permease (SulP) family protein	0.0033	0.0089	0.0307
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0227	0.0218
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0227	0.0218
Echinococcus multilocularis	snurportin 1	0.0319	0.2886	0.3594
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0141	0.1141	0.3712
Echinococcus granulosus	tumor protein p63	0.0408	0.3762	0.4707
Echinococcus multilocularis	carbonic anhydrase II	0.0328	0.298	0.3713
Loa Loa (eye worm)	hypothetical protein	0.006	0.0348	0.1001
Echinococcus granulosus	carbonic anhydrase	0.0141	0.1141	0.1378
Echinococcus multilocularis	carbonic anhydrase	0.0141	0.1141	0.1378
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0227	0.0218
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0047	0.0227	0.0218
Plasmodium vivax	sulfate transporter, putative	0.0033	0.0089	1
Trypanosoma cruzi	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0033	0.0089	0.0297
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0047	0.0227	0.0587
Schistosoma mansoni	hypothetical protein	0.0141	0.1141	0.1378
Echinococcus multilocularis	sodium channel protein	0.0066	0.0413	0.0455
Echinococcus granulosus	carbonic anhydrase	0.0141	0.1141	0.1378
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0141	0.1141	0.3712
Schistosoma mansoni	carbonic anhydrase-related	0.0141	0.1141	0.1378
Leishmania major	carbonic anhydrase-like protein	0.0328	0.298	1
Echinococcus granulosus	sodium channel protein	0.0066	0.0413	0.0455
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0328	0.298	1
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0994	0.9506	1
Schistosoma mansoni	carbonic anhydrase	0.0141	0.1141	0.1378
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0328	0.298	0.3713
Schistosoma mansoni	hypothetical protein	0.0319	0.2886	0.3594
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0047	0.0227	0.0218
Trichomonas vaginalis	conserved hypothetical protein	0.1044	1	1
Schistosoma mansoni	carbonic anhydrase-related	0.0141	0.1141	0.1378
Schistosoma mansoni	aldehyde dehydrogenase	0.0063	0.0379	0.0411
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.0348	0.0372
Chlamydia trachomatis	sulfate transporter	0.0033	0.0089	0.5
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0063	0.0379	0.1271
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0379	0.0293
Echinococcus multilocularis	carbonic anhydrase	0.0141	0.1141	0.1378
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0328	0.298	1
Schistosoma mansoni	carbonic anhydrase	0.005	0.0256	0.0255
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0379	0.0293
Plasmodium falciparum	carbonic anhydrase	0.0141	0.1141	1
Onchocerca volvulus	Putative sulfate transporter	0.0209	0.1808	1
Echinococcus granulosus	voltage gated sodium channel Nav1 alpha subunit	0.0066	0.0413	0.0455
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0141	0.1141	0.3712
Schistosoma mansoni	microtubule-associated protein tau	0.0833	0.7931	1
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0328	0.298	1
Echinococcus multilocularis	carbonic anhydrase	0.0141	0.1141	0.1378
Echinococcus multilocularis	microtubule associated protein 2	0.0833	0.7931	1
Mycobacterium ulcerans	carbonic anhydrase	0.005	0.0256	0.0169
Leishmania major	calcium channel protein, putative,ion transporter, putative	0.0066	0.0413	0.1387
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0227	0.0218
Loa Loa (eye worm)	hypothetical protein	0.0141	0.1141	0.3712
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0319	0.2886	0.9679
Plasmodium falciparum	inorganic anion exchanger, inorganic anion antiporter	0.0033	0.0089	0.0307
Echinococcus multilocularis	tumor protein p63	0.0408	0.3762	0.4707
Leishmania major	carbonic anhydrase family protein, putative	0.005	0.0256	0.0861
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0141	0.1141	0.3712
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0047	0.0227	0.0218
Toxoplasma gondii	hypothetical protein	0.0141	0.1141	1
Brugia malayi	RNA, U transporter 1	0.0085	0.0595	0.1844
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0141	0.1141	0.3712
Trypanosoma brucei	Sulfate transporter N-terminal domain with GLY motif/Sulfate transporter family, putative	0.0033	0.0089	0.0114
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0241	0.2126	0.1914
Loa Loa (eye worm)	carbonic anhydrase 3	0.0328	0.298	1
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0291	0.2619	0.2455
Echinococcus granulosus	carbonic anhydrase II	0.0328	0.298	0.3713
Echinococcus granulosus	microtubule associated protein 2	0.0833	0.7931	1
Onchocerca volvulus		0.0209	0.1808	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0328	0.298	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0063	0.0379	0.0293
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0063	0.0379	0.0411
Trichomonas vaginalis	conserved hypothetical protein	0.1044	1	1
Trypanosoma brucei	carbonic anhydrase-like protein	0.0328	0.298	1
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0063	0.0379	0.0411
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0328	0.298	1
Toxoplasma gondii	aldehyde dehydrogenase	0.0063	0.0379	0.298
Echinococcus granulosus	snurportin 1	0.0319	0.2886	0.3594
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0328	0.298	0.3713
Schistosoma mansoni	carbonic anhydrase-related	0.0141	0.1141	0.1378
Loa Loa (eye worm)	hypothetical protein	0.0141	0.1141	0.3712
Mycobacterium leprae	Probable transmembrane transport protein	0.0241	0.2126	1
Echinococcus granulosus	carbonic anhydrase	0.0141	0.1141	0.1378
Loa Loa (eye worm)	hypothetical protein	0.0141	0.1141	0.3712
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0047	0.0227	0.0587
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0141	0.1141	0.3712

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	= 6.3096 um	PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]	ChEMBL.	No reference
Potency (functional)	100 uM	PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962]	ChEMBL.	No reference

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: CHEMBL1331640

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1243013