TDR Targets

Basic information

Technical information

TDR Targets ID: 1293936
Name: 3-ethoxy-N,N-diethyl-4-fluorobenzenesulfonami de
MW: 275.34 | Formula: C12H18FNO3S
H donors: 0 H acceptors: 2 LogP: 2.24 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1cc(ccc1F)S(=O)(=O)N(CC)CC
InChi: 1S/C12H18FNO3S/c1-4-14(5-2)18(15,16)10-7-8-11(13)12(9-10)17-6-3/h7-9H,4-6H2,1-3H3
InChiKey: OEHLGXNRFLPGDK-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

AP-263/42911291
ZINC00384741
MLS000531216
SMR000136194

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	huntingtin	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837
Brugia malayi	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132837	All targets in OG5_132837
Onchocerca volvulus	Huntingtin homolog	Get druggable targets OG5_132837	All targets in OG5_132837

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	serine:threonine protein kinase PLK1	0.0095	0.4349	0.4349
Onchocerca volvulus	Alhambra homolog	0.0029	0.0944	0.0032
Brugia malayi	serine/threonine-protein kinase plk-2	0.0095	0.4349	0.5472
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0944	0.07
Echinococcus granulosus	peregrin	0.0029	0.0944	0.0944
Brugia malayi	jmjC domain containing protein	0.0037	0.1349	0.1692
Echinococcus granulosus	GPCR family 2	0.0016	0.0271	0.0271
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0042	0.157	0.157
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0845	0.5344
Brugia malayi	hypothetical protein	0.0027	0.0845	0.1057
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.4349	1
Brugia malayi	hypothetical protein	0.0165	0.7943	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0042	0.157	0.207
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0096	0.4402	0.4402
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0042	0.157	0.207
Schistosoma mansoni	ap endonuclease	0.0042	0.157	0.1518
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.1255	0.1573
Toxoplasma gondii	PHD-finger domain-containing protein	0.0029	0.0944	0.07
Brugia malayi	exodeoxyribonuclease III family protein	0.0042	0.157	0.1971
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0029	0.0944	0.0944
Brugia malayi	hypothetical protein	0.0148	0.707	0.8901
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.4349	1
Schistosoma mansoni	ap endonuclease	0.0042	0.157	0.1518
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.4349	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.012	0.5649	0.711
Leishmania major	protein kinase, putative,polo-like protein kinase, putative	0.0095	0.4349	1
Schistosoma mansoni	cpg binding protein	0.0031	0.1007	0.0951
Onchocerca volvulus	Huntingtin homolog	0.0148	0.707	0.8758
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.4349	1
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0016	0.0271	0.0271
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0042	0.157	0.207
Loa Loa (eye worm)	jmjC domain-containing protein	0.0037	0.1349	0.1692
Schistosoma mansoni	cpg binding protein	0.0029	0.0921	0.0865
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0017	0.0293	0.0233
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0042	0.157	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.2102	0.2641
Onchocerca volvulus		0.0165	0.7943	1
Brugia malayi	MH2 domain containing protein	0.012	0.5649	0.711
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.1349	0.1296
Schistosoma mansoni	hypothetical protein	0.0035	0.1255	0.1201
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0037	0.1349	0.1296
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0016	0.0271	0.0271
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.2102	0.2641
Echinococcus multilocularis	Ataxin 2, N terminal,domain containing protein	0.0012	0.0061	0.0061
Echinococcus multilocularis	peregrin	0.0029	0.0944	0.0944
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.4349	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.4349	1
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0096	0.4402	0.4402
Plasmodium falciparum	phd finger protein, putative	0.0029	0.0944	0.598
Brugia malayi	Bromodomain containing protein	0.0029	0.0944	0.1182
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0042	0.157	0.207
Toxoplasma gondii	exonuclease III APE	0.0042	0.157	0.5124
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0042	0.157	0.1971
Trypanosoma brucei	polo-like protein kinase	0.0095	0.4349	1
Loa Loa (eye worm)	hypothetical protein	0.0016	0.0271	0.0334
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0042	0.157	0.5
Echinococcus multilocularis	GPCR, family 2	0.0016	0.0271	0.0271
Loa Loa (eye worm)	PLK/PLK1 protein kinase	0.0095	0.4349	0.5472
Loa Loa (eye worm)	hypothetical protein	0.005	0.203	0.255
Brugia malayi	jmjC domain containing protein	0.0096	0.4402	0.5539
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0061	0.26	0.2554
Onchocerca volvulus	Huntingtin homolog	0.0148	0.707	0.8758
Entamoeba histolytica	serine/threonine protein kinase, putative	0.0095	0.4349	1
Trichomonas vaginalis	CAMK family protein kinase	0.0095	0.4349	1
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0944	0.1182
Echinococcus multilocularis	serine:threonine protein kinase PLK1	0.0095	0.4349	0.4349
Loa Loa (eye worm)	hypothetical protein	0.0035	0.1255	0.1573
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0042	0.157	0.5
Echinococcus granulosus	jumonji domain containing protein	0.0041	0.1539	0.1539
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.4349	1
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0016	0.0271	0.0271
Loa Loa (eye worm)	hypothetical protein	0.0148	0.707	0.8901
Echinococcus granulosus	PHD finger protein rhinoceros	0.0029	0.0944	0.0944
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0042	0.157	0.157
Schistosoma mansoni	hypothetical protein	0.0016	0.0271	0.0211
Schistosoma mansoni	hypothetical protein	0.0016	0.0271	0.0211
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0029	0.0944	0.0888
Schistosoma mansoni	jumonji domain containing protein	0.0077	0.3379	0.3338
Loa Loa (eye worm)	hypothetical protein	0.0148	0.707	0.8901
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.1862	0.1049
Loa Loa (eye worm)	transcription factor SMAD2	0.012	0.5649	0.711
Brugia malayi	PHD-finger family protein	0.0029	0.0944	0.1182
Echinococcus granulosus	lysine specific demethylase 5A	0.0037	0.1349	0.1349
Echinococcus multilocularis	lysine specific demethylase 5A	0.0036	0.1264	0.1264
Trichomonas vaginalis	CAMK family protein kinase	0.0047	0.1862	0.1049
Brugia malayi	CXXC zinc finger family protein	0.0029	0.0921	0.1153
Echinococcus multilocularis	cpg binding protein	0.0031	0.1007	0.1007
Plasmodium vivax	ataxin-2 like protein, putative	0.0027	0.0845	0.5344
Trypanosoma cruzi	polo-like protein kinase, putative	0.0095	0.4349	1
Echinococcus multilocularis	jumonji domain containing protein	0.0041	0.1539	0.1539
Schistosoma mansoni	kinase	0.0048	0.1927	0.1877
Plasmodium falciparum	ataxin-2 like protein, putative	0.0027	0.0845	0.5344
Plasmodium vivax	hypothetical protein, conserved	0.0029	0.0944	0.598
Brugia malayi	hypothetical protein	0.0018	0.0341	0.0422
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0029	0.0921	0.1153
Brugia malayi	Latrophilin receptor protein 2	0.0016	0.0271	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0165	0.7943	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0042	0.157	1
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0055	0.2261	1
Schistosoma mansoni	serine/threonine protein kinase	0.0095	0.4349	0.4314
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0042	0.157	0.184
Schistosoma mansoni	hypothetical protein	0.0016	0.0271	0.0211
Schistosoma mansoni	cpg binding protein	0.0031	0.1007	0.0951
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0016	0.0271	0.0334
Loa Loa (eye worm)	hypothetical protein	0.0052	0.2102	0.2641
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0042	0.157	0.5
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0016	0.0271	0.0271
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.2563	0.3221
Schistosoma mansoni	hypothetical protein	0.0029	0.0944	0.0888
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0016	0.0271	0.0334
Loa Loa (eye worm)	PHD-finger family protein	0.0029	0.0944	0.1182
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0042	0.157	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.2102	0.2641
Brugia malayi	F/Y-rich N-terminus family protein	0.0018	0.0378	0.0469
Onchocerca volvulus	Serine\/threonine kinase homolog	0.0095	0.4349	0.4882
Schistosoma mansoni	hypothetical protein	0.0016	0.0271	0.0211
Echinococcus granulosus	Ataxin 2 N terminaldomain containing protein	0.0012	0.0061	0.0061
Giardia lamblia	Kinase, PLK	0.0095	0.4349	1
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0845	0.1057
Echinococcus granulosus	cpg binding protein	0.0031	0.1007	0.1007

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 0.5623 um	PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 39.8107 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)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	89.1251 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: CHEMBL1414134

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 1293936