TDR Targets

Basic information

Technical information

TDR Targets ID: 1394207
Name: [2-[(2,3-dimethylphenyl)amino]-2-oxoethyl] 3- (diethylsulfamoyl)-4-fluorobenzoate
MW: 436.497 | Formula: C21H25FN2O5S
H donors: 1 H acceptors: 4 LogP: 3.39 Rotable bonds: 10
Rule of 5 violations (Lipinski): 1
SMILES: CCN(S(=O)(=O)c1cc(ccc1F)C(=O)OCC(=O)Nc1cccc(c1C)C)CC
InChi: 1S/C21H25FN2O5S/c1-5-24(6-2)30(27,28)19-12-16(10-11-17(19)22)21(26)29-13-20(25)23-18-9-7-8-14(3)15(18)4/h7-12H,5-6,13H2,1-4H3,(H,23,25)
InChiKey: ZWXGXCPMFGMUND-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

[2-[(2,3-dimethylphenyl)amino]-2-oxo-ethyl] 3-(diethylsulfamoyl)-4-fluoro-benzoate
3-(diethylsulfamoyl)-4-fluorobenzoic acid [2-[(2,3-dimethylphenyl)amino]-2-oxoethyl] ester
3-(diethylsulfamoyl)-4-fluoro-benzoic acid [2-[(2,3-dimethylphenyl)amino]-2-keto-ethyl] ester
Oprea1_219877
ZINC03219479
MLS000395014
SMR000248407
T0506-0333

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references

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)	immunoglobulin I-set domain-containing protein	0.0301	0.2854	0.4375
Echinococcus multilocularis	roundabout 2	0.0365	0.4611	0.4611
Echinococcus granulosus	Fibronectin type III	0.0238	0.1134	0.1134
Schistosoma mansoni	cell adhesion molecule	0.0499	0.828	1
Schistosoma mansoni	factor for adipocyte differentiation	0.0238	0.1134	0.1369
Echinococcus multilocularis	Fibronectin type III domain containing protein	0.0238	0.1134	0.1134
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0301	0.2854	0.3192
Schistosoma mansoni	hypothetical protein	0.0301	0.2854	0.3447
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0308	0.3052	0.3052
Echinococcus granulosus	Netrin receptor DCC	0.0238	0.1134	0.1134
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0261	0.1757	0.1757
Schistosoma mansoni	cell adhesion molecule	0.0301	0.2854	0.3447
Schistosoma mansoni	titin	0.0301	0.2854	0.3447
Echinococcus granulosus	anosmin 1	0.0238	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0324	0.3477	0.5331
Loa Loa (eye worm)	hypothetical protein	0.0301	0.2854	0.4375
Echinococcus granulosus	roundabout 2	0.0365	0.4611	0.4611
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.0238	0.1134	0.5
Echinococcus multilocularis	titin	0.0238	0.1134	0.1134
Schistosoma mansoni	cell adhesion molecule	0.0365	0.4611	0.5569
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Onchocerca volvulus		0.0301	0.2854	1
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0238	0.1134	0.1369
Schistosoma mansoni	titin	0.0238	0.1134	0.1369
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0238	0.1134	0.1369
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0302	0.2891	0.2891
Schistosoma mansoni	factor for adipocyte differentiation	0.0238	0.1134	0.1369
Loa Loa (eye worm)	hypothetical protein	0.0435	0.6523	1
Echinococcus granulosus	titin	0.0301	0.2854	0.2854
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.0238	0.1134	0.1134
Echinococcus multilocularis	roundabout 2	0.0365	0.4611	0.4611
Echinococcus granulosus	fibronectin type III domain-containing protein	0.0238	0.1134	0.1134
Echinococcus multilocularis	titin	0.0301	0.2854	0.2854
Loa Loa (eye worm)	CAMK protein kinase	0.0301	0.2854	0.4375
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0238	0.1134	0.1134
Schistosoma mansoni	nephrin	0.0365	0.4611	0.5569
Echinococcus multilocularis	Fibronectin, type III	0.0238	0.1134	0.1134
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.0238	0.1134	0.1134
Echinococcus granulosus	twitchin	0.026	0.172	0.172
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0301	0.2854	0.3192
Echinococcus granulosus	G1Y162 protein	0.0238	0.1134	0.1134
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.0238	0.1134	0.1134
Echinococcus granulosus	usherin	0.0238	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Schistosoma mansoni	hypothetical protein	0.0238	0.1134	0.1369
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0435	0.6523	1
Echinococcus multilocularis	neuroglian	0.026	0.172	0.172
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.0238	0.1134	0.1369
Schistosoma mansoni	cell adhesion molecule	0.0365	0.4611	0.5569
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0238	0.1134	0.5
Brugia malayi	protein unc-22	0.0301	0.2854	0.3192
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0238	0.1134	0.1369
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0365	0.4611	0.5569
Schistosoma mansoni	nephrin	0.0498	0.8243	0.9956
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0331	0.3675	0.4715
Loa Loa (eye worm)	hypothetical protein	0.0324	0.3477	0.5331
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0301	0.2854	0.4375
Loa Loa (eye worm)	hypothetical protein	0.0365	0.4611	0.7069
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0365	0.4611	0.4611
Echinococcus granulosus	nephrin	0.0301	0.2854	0.2854
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0301	0.2854	0.4375
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0301	0.2854	0.3192
Schistosoma mansoni	myosin-binding protein-related	0.0301	0.2854	0.3447
Echinococcus multilocularis	anosmin 1	0.0238	0.1134	0.1134
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0238	0.1134	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Leishmania major	hypothetical protein, conserved	0.0238	0.1134	0.5
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.0238	0.1134	0.5
Schistosoma mansoni	serine/threonine protein kinase	0.0301	0.2854	0.3447
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0365	0.4611	0.4611
Trypanosoma cruzi	hypothetical protein, conserved	0.0238	0.1134	0.5
Echinococcus multilocularis	anosmin 1	0.0238	0.1134	0.1134
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.0238	0.1134	0.1134
Echinococcus granulosus	titin	0.0301	0.2854	0.2854
Loa Loa (eye worm)	hypothetical protein	0.0435	0.6523	1
Brugia malayi	Fibronectin type III domain containing protein	0.0435	0.6523	1
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0301	0.2854	0.4375
Echinococcus multilocularis	roundabout 2	0.0562	1	1
Schistosoma mansoni	cell adhesion molecule	0.0301	0.2854	0.3447
Echinococcus granulosus	cell adhesion molecule	0.0238	0.1134	0.1134
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0238	0.1134	0.1738
Echinococcus granulosus	anosmin 1	0.0238	0.1134	0.1134
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0365	0.4611	0.4611
Echinococcus granulosus	Netrin receptor DCC	0.0238	0.1134	0.1134
Loa Loa (eye worm)	projectin	0.0301	0.2854	0.4375
Schistosoma mansoni	hypothetical protein	0.0238	0.1134	0.1369
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.0238	0.1134	0.1134
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0331	0.3675	0.5634
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Echinococcus multilocularis	Phosphotidylinositol phosphatase PTPRQ	0.0238	0.1134	0.1134
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0365	0.4611	0.6452
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0301	0.2854	0.3192
Echinococcus multilocularis	fibronectin type III domain-containing protein	0.0238	0.1134	0.1134
Schistosoma mansoni	neuroglian	0.0365	0.4611	0.5569
Schistosoma mansoni	protein tyrosine phosphatase	0.0238	0.1134	0.1369
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0365	0.4611	0.4611
Echinococcus multilocularis	usherin	0.0238	0.1134	0.1134
Schistosoma mansoni	tripartite motif protein trim9	0.0238	0.1134	0.1369
Onchocerca volvulus		0.0301	0.2854	1
Echinococcus granulosus	anosmin 1	0.0238	0.1134	0.1134
Echinococcus granulosus	roundabout 2	0.0365	0.4611	0.4611
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0365	0.4611	0.6452
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0308	0.3052	0.3052
Brugia malayi	hypothetical protein	0.0435	0.6523	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0302	0.2891	0.4431
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Loa Loa (eye worm)	lethal protein 805	0.0238	0.1134	0.1738
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0365	0.4611	0.7069
Echinococcus granulosus	neuroglian	0.026	0.172	0.172
Schistosoma mansoni	hemicentin	0.0301	0.2854	0.3447
Schistosoma mansoni	tyrosine kinase	0.0197	0.0006	0.0007
Echinococcus multilocularis	anosmin 1	0.0238	0.1134	0.1134
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0238	0.1134	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Echinococcus granulosus	neuroglian	0.0365	0.4611	0.4611
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0301	0.2854	0.3192
Schistosoma mansoni	titin	0.0301	0.2854	0.3447
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0302	0.2891	0.326
Echinococcus multilocularis	neuroglian	0.0365	0.4611	0.4611
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0238	0.1134	0.1738
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0301	0.2854	0.3192
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0365	0.4611	0.6452
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0301	0.2854	0.2854
Loa Loa (eye worm)	hypothetical protein	0.0261	0.1757	0.2693
Echinococcus multilocularis	Netrin receptor DCC	0.0238	0.1134	0.1134
Onchocerca volvulus		0.0301	0.2854	1
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0365	0.4611	0.4611
Schistosoma mansoni	factor for adipocyte differentiation	0.0238	0.1134	0.1369
Echinococcus multilocularis	transfer RNA-Phe	0.0301	0.2854	0.2854
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0238	0.1134	0.1738
Loa Loa (eye worm)	hypothetical protein	0.0301	0.2854	0.4375
Echinococcus multilocularis	Netrin receptor DCC	0.0238	0.1134	0.1134
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0435	0.6523	1
Echinococcus granulosus	contactin	0.0365	0.4611	0.4611
Schistosoma mansoni	ephrin receptor	0.0308	0.3052	0.3686
Echinococcus granulosus	Fibronectin type III domain containing protein	0.0238	0.1134	0.1134
Echinococcus multilocularis	cell adhesion molecule	0.0238	0.1134	0.1134
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0365	0.4611	0.7069
Loa Loa (eye worm)	myotactin form A	0.0238	0.1134	0.1738
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.0238	0.1134	0.1738
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0301	0.2854	0.3192
Echinococcus granulosus	EG95	0.0238	0.1134	0.1134
Loa Loa (eye worm)	UNCoordinated family member	0.0238	0.1134	0.1738
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0302	0.2891	0.2891

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	37.6858 uM	PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 44.6684 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]	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: CHEMBL1531577

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 1394207