TDR Targets

Basic information

Technical information

TDR Targets ID: 1215638
Name: diethyl 1-[2-[3,5-di(phenyl)-4,5-dihydropyraz ol-1-yl]-2-oxoethyl]triazole-4,5-dicarboxylat e
MW: 475.497 | Formula: C25H25N5O5
H donors: 0 H acceptors: 5 LogP: 3.4 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)c1n(nnc1C(=O)OCC)CC(=O)N1N=C(CC1c1ccccc1)c1ccccc1
InChi: 1S/C25H25N5O5/c1-3-34-24(32)22-23(25(33)35-4-2)29(28-26-22)16-21(31)30-20(18-13-9-6-10-14-18)15-19(27-30)17-11-7-5-8-12-17/h5-14,20H,3-4,15-16H2,1-2H3
InChiKey: JSLWMMDDPWYOOJ-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

diethyl 1-[2-[3,5-di(phenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl]triazole-4,5-dicarboxylate
1-[2-[3,5-di(phenyl)-4,5-dihydropyrazol-1-yl]-2-oxoethyl]triazole-4,5-dicarboxylic acid diethyl ester
1-[2-[3,5-di(phenyl)-4,5-dihydropyrazol-1-yl]-2-keto-ethyl]triazole-4,5-dicarboxylic acid diethyl ester
diethyl 1-[2-[3,5-di(phenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl]-1,2,3-triazole-4,5-dicarboxylate
diethyl 1-[2-(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)-2-oxoethyl]-1H-1,2,3-triazole-4,5-dicarboxylate
SMR000114993
AK-968/41171650
MLS000550543
Oprea1_741526

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
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	hypothetical protein	Get druggable targets OG5_127055	All targets in OG5_127055
Schistosoma mansoni	alpha-glucosidase	Get druggable targets OG5_127055	All targets in OG5_127055
Onchocerca volvulus		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
Candida albicans	hypothetical protein	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
Candida albicans	closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase	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	cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose	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
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	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
Schistosoma japonicum	Lysosomal alpha-glucosidase precursor, putative	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

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	0.0037	0.0094	0.0109
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0058	0.0966	0.1122
Loa Loa (eye worm)	beta-lactamase	0.0037	0.0094	0.0109
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3901	0.6911
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0058	0.0966	0.1122
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0385	1
Toxoplasma gondii	ABC1 family protein	0.0037	0.0094	0.244
Schistosoma mansoni	alpha-glucosidase	0.0169	0.5645	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0037	0.0094	0.5
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.0385	0.5
Trichomonas vaginalis	maltase-glucoamylase, putative	0.0044	0.0385	0.0294
Brugia malayi	RNA recognition motif domain containing protein	0.0128	0.3901	0.453
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.6791	1
Brugia malayi	beta-lactamase family protein	0.0037	0.0094	0.0109
Mycobacterium ulcerans	hypothetical protein	0.0037	0.0094	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0039	0.0204	0.0237
Onchocerca volvulus		0.0114	0.332	0.332
Onchocerca volvulus		0.0037	0.0094	0.0094
Brugia malayi	Pre-SET motif family protein	0.024	0.8611	1
Loa Loa (eye worm)	hypothetical protein	0.0158	0.5176	0.6011
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0044	0.0385	0.0294
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0053	0.0768	0.0891
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0197	0.6791	0.7886
Loa Loa (eye worm)	hypothetical protein	0.0058	0.0966	0.1122
Mycobacterium leprae	Probable lipase LipE	0.0037	0.0094	0.5
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0094	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0094	0.0109
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0768	0.113
Loa Loa (eye worm)	glycosyl hydrolase family 31 protein	0.0044	0.0385	0.0447
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0128	0.3901	0.453
Trichomonas vaginalis	neutral alpha-glucosidase ab precursor, putative	0.0044	0.0385	0.0294
Schistosoma mansoni	alpha glucosidase	0.0044	0.0385	0.0682
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0385	0.0294
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3901	0.6911
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0037	0.0094	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0768	0.113
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0234	0.8371	1
Trichomonas vaginalis	set domain proteins, putative	0.0273	1	1
Toxoplasma gondii	glycosyl hydrolase, family 31 protein	0.0044	0.0385	1
Echinococcus multilocularis	lysosomal alpha glucosidase	0.0197	0.6791	1
Trypanosoma brucei	glucosidase, putative	0.0044	0.0385	1
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0094	0.0109
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0053	0.0768	0.113
Mycobacterium ulcerans	lipase LipD	0.0037	0.0094	0.5
Trypanosoma cruzi	hypothetical protein, conserved	0.0044	0.0385	1
Echinococcus multilocularis	tar DNA binding protein	0.0128	0.3901	0.5744
Trichomonas vaginalis	sucrase-isomaltase, putative	0.0044	0.0385	0.0294
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0094	0.0166
Onchocerca volvulus		0.0158	0.5176	0.5176
Brugia malayi	beta-lactamase	0.0037	0.0094	0.0109
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0094	0.0109
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0037	0.0094	0.0166
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0037	0.0094	0.0109
Leishmania major	alpha glucosidase II subunit, putative	0.0044	0.0385	1
Brugia malayi	hypothetical protein	0.0158	0.5176	0.6011
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0058	0.0966	0.1122
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0037	0.0094	0.0138
Echinococcus multilocularis	neutral alpha glucosidase AB	0.0044	0.0385	0.0567
Loa Loa (eye worm)	hypothetical protein	0.0039	0.0204	0.0237
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0044	0.0385	0.0447
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0053	0.0768	0.113
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0768	0.136
Echinococcus granulosus	tar DNA binding protein	0.0128	0.3901	0.5744
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.024	0.8611	1
Brugia malayi	TAR-binding protein	0.0128	0.3901	0.453
Loa Loa (eye worm)	RNA binding protein	0.0128	0.3901	0.453
Schistosoma mansoni	alpha-glucosidase	0.0169	0.5645	1
Schistosoma mansoni	hypothetical protein	0.0039	0.0204	0.0362
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0385	0.0294
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3901	0.6911
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0385	0.0294
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0053	0.0768	0.0891
Brugia malayi	Glycosyl hydrolases family 31 protein	0.0197	0.6791	0.7886
Mycobacterium leprae	conserved hypothetical protein	0.0037	0.0094	0.5
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0385	0.0294
Onchocerca volvulus		0.0037	0.0094	0.0094
Trichomonas vaginalis	alpha-glucosidase, putative	0.0044	0.0385	0.0294
Entamoeba histolytica	glycosyl hydrolase, family 31 protein	0.0044	0.0385	0.5
Echinococcus granulosus	beta LACTamase domain containing family member	0.0037	0.0094	0.0138
Brugia malayi	RNA binding protein	0.0128	0.3901	0.453
Loa Loa (eye worm)	hypothetical protein	0.0037	0.0094	0.0109
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3901	0.6911
Onchocerca volvulus		0.0037	0.0094	0.0094
Loa Loa (eye worm)	TAR-binding protein	0.0128	0.3901	0.453
Plasmodium vivax	hypothetical protein, conserved	0.0037	0.0094	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0768	0.136
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0053	0.0768	0.136
Brugia malayi	beta-lactamase family protein	0.0037	0.0094	0.0109
Echinococcus granulosus	lysosomal alpha glucosidase	0.0197	0.6791	1
Mycobacterium ulcerans	beta-lactamase	0.0037	0.0094	0.5
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0037	0.0094	0.0109
Echinococcus granulosus	neutral alpha glucosidase AB	0.0044	0.0385	0.0567
Schistosoma mansoni	tar DNA-binding protein	0.0128	0.3901	0.6911

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	> 53 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory)	ChEMBL.	No reference
IC50 (functional)	> 47.1 uM	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]	ChEMBL.	No reference
Potency (functional)	= 11.2202 um	PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ]	ChEMBL.	No reference
Potency (functional)	11.6891 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)	11.6891 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)	= 12.5893 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 28.1838 um	PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (binding)	50.1187 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	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: CHEMBL1308489

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1215638