TDR Targets

Basic information

Technical information

TDR Targets ID: 872507
Name: N-[(4-ethylphenyl)methyl]-1-[6-(4-fluoropheny l)imidazo[1,2-d][1,3,4]thiadiazol-2-yl]piperi dine-4-carboxamide
MW: 463.57 | Formula: C25H26FN5OS
H donors: 1 H acceptors: 3 LogP: 5.13 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CCc1ccc(cc1)CNC(=O)C1CCN(CC1)c1nn2c(s1)nc(c2)c1ccc(cc1)F
InChi: 1S/C25H26FN5OS/c1-2-17-3-5-18(6-4-17)15-27-23(32)20-11-13-30(14-12-20)25-29-31-16-22(28-24(31)33-25)19-7-9-21(26)10-8-19/h3-10,16,20H,2,11-15H2,1H3,(H,27,32)
InChiKey: VQXWMEPBBOMZJK-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-[(4-ethylphenyl)methyl]-1-[6-(4-fluorophenyl)-2-imidazo[1,2-d][1,3,4]thiadiazolyl]-4-piperidinecarboxamide
N-(4-ethylbenzyl)-1-[6-(4-fluorophenyl)imidazo[1,2-d][1,3,4]thiadiazol-2-yl]isonipecotamide
E626-0330
NCGC00123558-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glucosidase, alpha	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	ko:K01187 alpha-glucosidase [EC3.2.1.20], putative	Get druggable targets OG5_127055	All targets in OG5_127055
Onchocerca volvulus		Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Brugia malayi	Glycosyl hydrolases family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus granulosus	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	Get druggable targets OG5_127055	All targets in OG5_127055
Echinococcus multilocularis	lysosomal alpha glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma japonicum	Lysosomal alpha-glucosidase precursor, putative	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Candida albicans	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	Get druggable targets OG5_127055	All targets in OG5_127055

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
Wolbachia endosymbiont of Brugia malayi	extracellular metallopeptidase	0.0354	0.7971	0.5
Brugia malayi	SRC-1	0.0304	0.6565	1
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0098	0.0813	0.1238
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0304	0.6565	0.6565
Loa Loa (eye worm)	carbonic anhydrase 3	0.0208	0.3888	0.5346
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0208	0.3888	0.5922
Loa Loa (eye worm)	matrixin family protein	0.026	0.5355	0.7895
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0304	0.6565	0.6565
Onchocerca volvulus	Matrilysin homolog	0.0117	0.1364	0.0248
Loa Loa (eye worm)	matrix metalloproteinase	0.0117	0.1364	0.0959
Onchocerca volvulus		0.0117	0.1364	0.0248
Echinococcus multilocularis	matrix metallopeptidase 7 (M10 family)	0.0427	1	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1364	0.0959
Loa Loa (eye worm)	eukaryotic-type carbonic anhydrase	0.0208	0.3888	0.5346
Brugia malayi	Matrixin family protein	0.0117	0.1364	0.2078
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0304	0.6565	0.6565
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0304	0.6565	0.6565
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0208	0.3888	0.5922
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0266	0.5501	0.5501
Brugia malayi	Matrixin family protein	0.0117	0.1364	0.2078
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0304	0.6565	0.6565
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0098	0.0813	0.1238
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.3577	0.3577
Echinococcus multilocularis	carbonic anhydrase II	0.0208	0.3888	0.3888
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0266	0.5501	0.5501
Schistosoma mansoni	carbonic anhydrase-related	0.0098	0.0813	0.1238
Brugia malayi	Matrixin family protein	0.0284	0.601	0.9153
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0098	0.0813	0.1238
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0304	0.6565	0.6565
Brugia malayi	Carbonic anhydrase like protein 2 precursor	0.0098	0.0813	0.1238
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0208	0.3888	0.5
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0304	0.6565	0.6565
Trypanosoma cruzi	carbonic anhydrase-like protein, putative	0.0208	0.3888	0.5
Mycobacterium tuberculosis	Probable peptidoglycan hydrolase	0.0143	0.2078	0.5
Loa Loa (eye worm)	matrixin family protein	0.0284	0.601	0.9034
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0304	0.6565	0.6565
Echinococcus granulosus	lysosomal alpha glucosidase	0.0197	0.3577	0.3577
Echinococcus granulosus	carbonic anhydrase II	0.0208	0.3888	0.3888
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0197	0.3577	0.5448
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0304	0.6565	0.6565
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0304	0.6565	0.6565
Echinococcus granulosus	tyrosine protein kinase Blk	0.0274	0.5739	0.5739
Echinococcus multilocularis	tyrosine protein kinase HCK	0.0244	0.4891	0.4891
Schistosoma mansoni	alpha-glucosidase	0.0169	0.2813	0.4284
Echinococcus multilocularis	carbonic anhydrase	0.0098	0.0813	0.0813
Echinococcus granulosus	carbonic anhydrase	0.0098	0.0813	0.0813
Echinococcus granulosus	tyrosine protein kinase HCK	0.0244	0.4891	0.4891
Loa Loa (eye worm)	SRC-1	0.0304	0.6565	1
Schistosoma mansoni	carbonic anhydrase-related	0.0098	0.0813	0.1238
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1364	0.0959
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0304	0.6565	0.6565
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0304	0.6565	0.6565
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0274	0.5739	0.5739
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1364	0.0959
Plasmodium falciparum	carbonic anhydrase	0.0098	0.0813	0.5
Toxoplasma gondii	hypothetical protein	0.0098	0.0813	0.5
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0304	0.6565	0.6565
Schistosoma mansoni	alpha-glucosidase	0.0169	0.2813	0.4284
Brugia malayi	Matrix metalloprotease, N-terminal domain containing protein	0.0143	0.2078	0.3166
Brugia malayi	protein-tyrosine kinase	0.0274	0.5739	0.8741
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0304	0.6565	0.6565
Schistosoma mansoni	hypothetical protein	0.0167	0.2733	0.4163
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0304	0.6565	0.6565
Loa Loa (eye worm)	TK protein kinase	0.0274	0.5739	0.8563
Entamoeba histolytica	protein kinase, putative	0.0244	0.4891	0.5
Loa Loa (eye worm)	hypothetical protein	0.0143	0.2078	0.22
Brugia malayi	Matrixin family protein	0.0117	0.1364	0.2078
Schistosoma mansoni	carbonic anhydrase II (carbonate dehydratase II)	0.0208	0.3888	0.5922
Brugia malayi	Matrixin family protein	0.0117	0.1364	0.2078
Onchocerca volvulus	Matrix metalloproteinase homolog	0.026	0.5355	1
Echinococcus granulosus	tyrosine kinase	0.0274	0.5739	0.5739
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.3577	0.3577
Leishmania major	carbonic anhydrase-like protein	0.0208	0.3888	0.5
Schistosoma mansoni	matrix metallopeptidase-7 (M10 family)	0.0117	0.1364	0.2078
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0274	0.5739	0.5739
Schistosoma mansoni	tyrosine kinase	0.0304	0.6565	1
Brugia malayi	Hemopexin family protein	0.0167	0.2733	0.4163
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0097	0.0794	0.121
Mycobacterium ulcerans	hydrolase	0.0143	0.2078	0.5
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0274	0.5739	0.5739
Trypanosoma brucei	carbonic anhydrase-like protein	0.0208	0.3888	0.5
Echinococcus granulosus	carbonic anhydrase	0.0098	0.0813	0.0813
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0304	0.6565	0.6565
Schistosoma mansoni	tyrosine kinase	0.0304	0.6565	1
Schistosoma mansoni	carbonic anhydrase-related	0.0098	0.0813	0.1238
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0197	0.3577	0.4805
Brugia malayi	Eukaryotic-type carbonic anhydrase family protein	0.0098	0.0813	0.1238
Schistosoma mansoni	hypothetical protein	0.0098	0.0813	0.1238
Schistosoma mansoni	carbonic anhydrase	0.0098	0.0813	0.1238
Brugia malayi	Putative carbonic anhydrase 5 precursor	0.0208	0.3888	0.5922
Echinococcus granulosus	carbonic anhydrase	0.0098	0.0813	0.0813
Onchocerca volvulus		0.0167	0.2733	0.3594
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0304	0.6565	0.6565
Onchocerca volvulus	Matrilysin homolog	0.026	0.5355	1
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0274	0.5739	0.5739
Mycobacterium leprae	PROBABLE HYDROLASE	0.0143	0.2078	0.5
Echinococcus multilocularis	carbonic anhydrase	0.0098	0.0813	0.0813
Echinococcus multilocularis	carbonic anhydrase	0.0098	0.0813	0.0813
Loa Loa (eye worm)	TK protein kinase	0.0244	0.4891	0.709

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 8.9125 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	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: CHEMBL1355649
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Bibliographic References

No literature references available for this target.

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Detailed information for compound 872507