TDR Targets

Basic information

Technical information

TDR Targets ID: 1418457
Name: N-[3-(dimethylsulfamoyl)phenyl]-2-ethylsulfon yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
MW: 451.56 | Formula: C20H25N3O5S2
H donors: 1 H acceptors: 5 LogP: 1.49 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1cccc(c1)S(=O)(=O)N(C)C
InChi: 1S/C20H25N3O5S2/c1-4-29(25,26)23-14-16-9-6-5-8-15(16)12-19(23)20(24)21-17-10-7-11-18(13-17)30(27,28)22(2)3/h5-11,13,19H,4,12,14H2,1-3H3,(H,21,24)
InChiKey: KRRDZJHKXIGFFD-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

T5279395

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)	hypothetical protein	0.0015	0.0406	1
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Onchocerca volvulus		0.0015	0.0406	1
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Schistosoma mansoni	discoidin domain receptor	0.0015	0.0406	0.0297
Trypanosoma cruzi	multicopper oxidase, putative	0.0011	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0406	1
Mycobacterium ulcerans	oxidase	0.0014	0.0368	0.5
Mycobacterium tuberculosis	Possible arabinofuranosyltransferase AftD	0.0015	0.0406	1
Echinococcus multilocularis	discoidin domain containing receptor 2	0.0015	0.0406	0.0297
Trichomonas vaginalis	beta-hexosaminidase B, putative	0.0015	0.0406	0.5
Schistosoma mansoni	discoidin domain receptor	0.0015	0.0406	0.0297
Plasmodium vivax	LCCL domain-containing protein	0.0015	0.0406	0.5
Toxoplasma gondii	F5/8 type C domain-containing protein	0.0015	0.0406	0.5
Trypanosoma brucei	hypothetical protein, conserved	0.0011	0	0.5
Plasmodium falciparum	LCCL domain-containing protein	0.0015	0.0406	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Schistosoma mansoni	dock	0.0092	1	1
Onchocerca volvulus		0.0015	0.0406	1
Echinococcus multilocularis	nuclear receptor 2C2 associated protein	0.0015	0.0406	0.0297
Toxoplasma gondii	F5/8 type C domain-containing protein	0.0015	0.0406	0.5
Leishmania major	hypothetical protein, conserved	0.0011	0	0.5
Echinococcus granulosus	discoidin domain containing receptor 2	0.0015	0.0406	0.0297
Echinococcus granulosus	discoidin domain receptor	0.0015	0.0406	0.0297
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Trichomonas vaginalis	hypothetical protein	0.0015	0.0406	0.5
Echinococcus multilocularis	Coagulation factor 5 8 type, C terminal	0.0092	1	1
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Schistosoma mansoni	hypothetical protein	0.0015	0.0406	0.0297
Trypanosoma brucei	multicopper oxidase, putative	0.0011	0	0.5
Trypanosoma cruzi	multicopper oxidase, putative	0.0011	0	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0015	0.0406	0.5
Echinococcus multilocularis	dedicator of cytokinesis protein	0.0078	0.8196	0.8175
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Brugia malayi	Protein kinase domain containing protein	0.0015	0.0406	1
Echinococcus multilocularis	discoidin domain receptor	0.0015	0.0406	0.0297
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Echinococcus multilocularis	discoidin domain containing receptor 2	0.0015	0.0406	0.0297
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Mycobacterium leprae	PROBABLE CONSERVED TRANSMEMBRANE PROTEIN	0.0015	0.0406	0.5
Echinococcus granulosus	discoidin domain containing receptor 2	0.0015	0.0406	0.0297
Plasmodium falciparum	LCCL domain-containing protein	0.0015	0.0406	0.5
Toxoplasma gondii	F5/8 type C domain-containing protein	0.0015	0.0406	0.5
Plasmodium vivax	LCCL domain-containing protein	0.0015	0.0406	0.5
Echinococcus multilocularis	discoidin domain containing receptor 2	0.0015	0.0406	0.0297
Schistosoma mansoni	septate junction protein	0.0015	0.0406	0.0297
Schistosoma mansoni	btb and poz domain-containing protein	0.0015	0.0406	0.0297
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Toxoplasma gondii	PA14 domain-containing protein	0.0015	0.0406	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0406	1
Trichomonas vaginalis	alpha-L-fucosidase, putative	0.0015	0.0406	0.5
Echinococcus granulosus	discoidin domain containing receptor 2	0.0015	0.0406	0.0297
Trichomonas vaginalis	conserved hypothetical protein	0.0015	0.0406	0.5

Activities

Activity type	Activity value	Assay description	Source	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)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	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: CHEMBL1573324

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 1418457