TDR Targets

Basic information

Technical information

TDR Targets ID: 1328202
Name: [2-(tert-butylcarbamoylamino)-2-oxoethyl] 5-p henyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-tri azole-3-carboxylate
MW: 489.447 | Formula: C23H22F3N5O4
H donors: 2 H acceptors: 5 LogP: 4.89 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(NC(=O)NC(C)(C)C)COC(=O)c1nc(n(n1)c1cccc(c1)C(F)(F)F)c1ccccc1
InChi: 1S/C23H22F3N5O4/c1-22(2,3)29-21(34)27-17(32)13-35-20(33)18-28-19(14-8-5-4-6-9-14)31(30-18)16-11-7-10-15(12-16)23(24,25)26/h4-12H,13H2,1-3H3,(H2,27,29,32,34)
InChiKey: XTCQEZRGFZQIKK-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-(tert-butylcarbamoylamino)-2-oxo-ethyl] 5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylate
5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylic acid [2-[[(tert-butylamino)-oxomethyl]amino]-2-oxoethyl] ester
5-phenyl-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carboxylic acid [2-(tert-butylcarbamoylamino)-2-keto-ethyl] ester
MLS000334290
SMR000249048
T5288351

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	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
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA recognition motif domain containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	TAR DNA-binding protein 43, putative	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Brugia malayi	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	RNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
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
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.1112	1
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.004	0.1112	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.093	0.1243
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.093	0.0741
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.1112	1
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.093	0.0741
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.1112	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2843	0.241
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.093	0.0741
Brugia malayi	beta-lactamase	0.0036	0.093	0.1243
Loa Loa (eye worm)	hypothetical protein	0.0036	0.093	0.1243
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0659	0.5924
Brugia malayi	beta-lactamase family protein	0.0036	0.093	0.1243
Echinococcus multilocularis	tar DNA binding protein	0.0076	0.2843	0.241
Onchocerca volvulus		0.0036	0.093	0.5
Trypanosoma brucei	unspecified product	0.0033	0.0812	0.7306
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.1844	0.5425
Mycobacterium tuberculosis	Conserved protein	0.0036	0.093	0.0741
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.1112	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.002	0.0204	0.1835
Loa Loa (eye worm)	hypothetical protein	0.0036	0.093	0.1243
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.093	0.0741
Loa Loa (eye worm)	beta-lactamase	0.0036	0.093	0.1243
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2843	0.241
Echinococcus granulosus	geminin	0.0205	0.8866	1
Loa Loa (eye worm)	TAR-binding protein	0.0076	0.2843	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.093	0.0741
Brugia malayi	beta-lactamase family protein	0.0036	0.093	0.1243
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2843	0.241
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.1112	1
Leishmania major	hypothetical protein, conserved	0.0036	0.093	1
Giardia lamblia	DINP protein human, muc B family	0.002	0.0204	0.5
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.1112	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1844	0.1151
Toxoplasma gondii	ABC1 family protein	0.0036	0.093	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1844	0.1151
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.1844	0.1151
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.093	0.0741
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.1112	1
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.093	0.5
Onchocerca volvulus		0.0036	0.093	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2843	0.241
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.1112	1
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.1112	1
Loa Loa (eye worm)	RNA binding protein	0.0076	0.2843	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.093	0.1243
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.093	0.0741
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1844	0.1151
Brugia malayi	RNA recognition motif domain containing protein	0.0076	0.2843	1
Schistosoma mansoni	hypothetical protein	0.0205	0.8866	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.1844	0.5425
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1844	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0036	0.093	0.1243
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.093	0.5
Trichomonas vaginalis	DNA polymerase eta, putative	0.004	0.1112	1
Schistosoma mansoni	tar DNA-binding protein	0.0076	0.2843	0.241
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.1112	1
Mycobacterium tuberculosis	Conserved protein	0.0036	0.093	0.0741
Loa Loa (eye worm)	hypothetical protein	0.0036	0.093	0.1243
Brugia malayi	RNA binding protein	0.0076	0.2843	1
Echinococcus multilocularis	dna polymerase kappa	0.004	0.1112	0.0229
Onchocerca volvulus		0.0036	0.093	0.5
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.1844	0.1151
Trypanosoma brucei	DNA polymerase IV, putative	0.0033	0.0812	0.7306
Echinococcus granulosus	dna polymerase kappa	0.004	0.1112	0.0229
Trypanosoma brucei	DNA polymerase kappa, putative	0.003	0.0659	0.5924
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.1112	1
Schistosoma mansoni	hypothetical protein	0.0205	0.8866	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.093	0.1243
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.1844	0.1151
Loa Loa (eye worm)	hypothetical protein	0.0036	0.093	0.1243
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.093	0.8366
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0076	0.2843	1
Trypanosoma brucei	DNA polymerase IV, putative	0.004	0.1112	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.004	0.1112	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.1112	1
Mycobacterium ulcerans	DNA polymerase IV	0.004	0.1112	1
Echinococcus granulosus	tar DNA binding protein	0.0076	0.2843	0.241
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.1112	1
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.093	0.0741
Echinococcus multilocularis	geminin	0.0205	0.8866	1
Brugia malayi	TAR-binding protein	0.0076	0.2843	1
Mycobacterium leprae	Probable lipase LipE	0.0036	0.093	0.5
Trypanosoma brucei	DNA polymerase kappa, putative	0.004	0.1112	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.122 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 (functional)	1.7783 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	2.9093 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 31.6228 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)	35.4813 uM	PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 56.2341 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

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: CHEMBL1449085

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 1328202