TDR Targets

Basic information

Technical information

TDR Targets ID: 1331962
Name: (5-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a ]pyrimidin-7-yl)methyl 4-(3-methylbutanoylami no)benzoate
MW: 428.505 | Formula: C21H24N4O4S
H donors: 1 H acceptors: 3 LogP: 3.07 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CC(CC(=O)Nc1ccc(cc1)C(=O)OCc1cc(=O)n2c(n1)sc(n2)C(C)C)C
InChi: 1S/C21H24N4O4S/c1-12(2)9-17(26)22-15-7-5-14(6-8-15)20(28)29-11-16-10-18(27)25-21(23-16)30-19(24-25)13(3)4/h5-8,10,12-13H,9,11H2,1-4H3,(H,22,26)
InChiKey: ZBSYKIHSLRKQQS-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-isopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(3-methylbutanoylamino)benzoate
4-[(3-methyl-1-oxobutyl)amino]benzoic acid (2-isopropyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl ester
4-(isovalerylamino)benzoic acid (2-isopropyl-5-keto-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl ester
G357-0265
NCGC00130588-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0031	0.0917	0.0996
Brugia malayi	PAS domain containing protein	0.0062	0.2803	0.4536
Brugia malayi	bHLH-PAS transcription factor	0.0046	0.1819	0.2943
Schistosoma mansoni	hypothetical protein	0.0037	0.1257	0.1113
Echinococcus multilocularis	GPCR, family 2	0.0031	0.0917	0.0996
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0162	0.5079
Echinococcus multilocularis	lysine specific histone demethylase 1A	0.0021	0.0318	0.0321
Loa Loa (eye worm)	hypothetical protein	0.0133	0.7164	1
Echinococcus multilocularis	tar DNA binding protein	0.0063	0.2876	0.3201
Brugia malayi	TAR-binding protein	0.0063	0.2876	0.4653
Schistosoma mansoni	hypothetical protein	0.0031	0.0917	0.0768
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0318	0.0444
Schistosoma mansoni	cytochrome b	0.0064	0.2919	0.2803
Loa Loa (eye worm)	RNA binding protein	0.0063	0.2876	0.4014
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0031	0.0917	0.1485
Echinococcus multilocularis	aryl hydrocarbon receptor	0.0134	0.7197	0.8065
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0162	0.8915	1
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0917	0.1281
Onchocerca volvulus		0.0026	0.0624	0.0447
Loa Loa (eye worm)	hypothetical protein	0.0117	0.618	0.8626
Onchocerca volvulus		0.0046	0.1852	0.224
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0318	0.0444
Brugia malayi	amine oxidase, flavin-containing family protein	0.0021	0.0318	0.0515
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0037	0.1257	0.1378
Brugia malayi	Latrophilin receptor protein 2	0.0031	0.0917	0.1485
Plasmodium falciparum	conserved Plasmodium protein, unknown function	0.0021	0.0318	0.0568
Plasmodium falciparum	cytochrome b	0.0064	0.2919	1
Schistosoma mansoni	lamin	0.0026	0.0624	0.047
Loa Loa (eye worm)	intermediate filament protein	0.0026	0.0624	0.0871
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0031	0.0917	0.1167
Loa Loa (eye worm)	cytochrome b	0.0064	0.2919	0.4074
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0318	0.0444
Plasmodium vivax	protoporphyrinogen oxidase, putative	0.0021	0.0318	0.0568
Toxoplasma gondii	histone lysine-specific demethylase	0.0021	0.0318	0.0568
Echinococcus granulosus	single minded 2	0.0046	0.1819	0.2357
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0063	0.2876	0.4014
Echinococcus multilocularis	musashi	0.0026	0.0624	0.0666
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0162	0.0145
Mycobacterium ulcerans	monoamine oxidase	0.0021	0.0318	0.0179
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2876	0.2759
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2876	0.2759
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0021	0.0318	0.0377
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0162	0.5
Schistosoma mansoni	amine oxidase	0.0021	0.0318	0.0159
Schistosoma mansoni	amine oxidase	0.0021	0.0318	0.0159
Loa Loa (eye worm)	aryl Hydrocarbon receptor Associated protein family member	0.0017	0.0033	0.0046
Brugia malayi	RNA binding protein	0.0063	0.2876	0.4653
Echinococcus multilocularis		0.0021	0.0318	0.0321
Brugia malayi	intermediate filament protein	0.0026	0.0624	0.101
Echinococcus granulosus	protoporphyrinogen oxidase	0.0141	0.7612	1
Plasmodium falciparum	protoporphyrinogen oxidase	0.0021	0.0318	0.0568
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0031	0.0917	0.1167
Brugia malayi	cytochrome b	0.0064	0.2919	0.4723
Brugia malayi	RNA recognition motif domain containing protein	0.0063	0.2876	0.4653
Mycobacterium tuberculosis	Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO)	0.0141	0.7612	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0162	1
Echinococcus granulosus	lamin dm0	0.0026	0.0624	0.078
Mycobacterium ulcerans	putative regulatory protein	0.0046	0.1819	0.1893
Toxoplasma gondii	apocytochrome b, putative	0.0064	0.2919	1
Echinococcus granulosus	cytochrome B	0.0064	0.2919	0.3808
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0021	0.0318	1
Schistosoma mansoni	hypothetical protein	0.0031	0.0917	0.0768
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0098	0.5026	0.8134
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0318	0.0444
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2876	0.2759
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0162	0.0226
Onchocerca volvulus		0.0026	0.0624	0.0447
Echinococcus multilocularis	lamin	0.0026	0.0624	0.0666
Entamoeba histolytica	hypothetical protein	0.0037	0.1257	1
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0021	0.0318	0.0568
Schistosoma mansoni	hypothetical protein	0.0067	0.3125	0.3012
Schistosoma mansoni	hypothetical protein	0.0031	0.0917	0.0768
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0098	0.5026	0.7016
Onchocerca volvulus		0.0133	0.7164	1
Echinococcus multilocularis	transfer RNA-Lys	0.0046	0.1819	0.2011
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0031	0.0917	0.0996
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0021	0.0318	1
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2876	0.2759
Mycobacterium ulcerans	oxidoreductase	0.0021	0.0318	0.0179
Schistosoma mansoni	hypothetical protein	0.0031	0.0917	0.0768
Leishmania major	UDP-galactopyranose mutase	0.0021	0.0318	1
Echinococcus multilocularis	lamin dm0	0.0026	0.0624	0.0666
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0318	0.0444
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0595	0.083
Brugia malayi	hypothetical protein	0.0021	0.0318	0.0515
Loa Loa (eye worm)	hypothetical protein	0.0098	0.5026	0.7016
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0026	0.0624	0.0871
Brugia malayi	hypothetical protein	0.0037	0.1257	0.2033
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0162	0.0262
Wolbachia endosymbiont of Brugia malayi	cytochrome b subunit of the bc complex	0.0064	0.2919	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0021	0.0318	0.0179
Schistosoma mansoni	transcription factor LCR-F1	0.0037	0.1257	0.1113
Schistosoma mansoni	tar DNA-binding protein	0.0063	0.2876	0.2759
Loa Loa (eye worm)	hypothetical protein	0.0026	0.0624	0.0871
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0162	0.5079
Mycobacterium tuberculosis	Possible oxidoreductase	0.0021	0.0318	0.021
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0318	0.0568
Schistosoma mansoni	single-minded	0.0062	0.2803	0.2685
Schistosoma mansoni	intermediate filament proteins	0.0026	0.0624	0.047
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0037	0.1257	0.1615
Brugia malayi	aryl hydrocarbon receptor AHR-1	0.0117	0.618	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0318	0.0444
Schistosoma mansoni	Protoporphyrinogen oxidase chloroplast/mitochondrial precursor	0.0162	0.8915	0.8897
Loa Loa (eye worm)	hypothetical protein	0.0067	0.3125	0.4361
Plasmodium vivax	hypothetical protein, conserved	0.0021	0.0318	0.0568
Entamoeba histolytica	hypothetical protein	0.0037	0.1257	1
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0162	0.5
Schistosoma mansoni	lamin	0.0026	0.0624	0.047
Echinococcus granulosus	GPCR family 2	0.0031	0.0917	0.1167
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0162	0.017
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0098	0.5026	0.8134
Echinococcus granulosus	aryl hydrocarbon receptor	0.0134	0.7197	0.9452
Echinococcus granulosus	lamin	0.0026	0.0624	0.078
Echinococcus granulosus	tar DNA binding protein	0.0063	0.2876	0.3751
Schistosoma mansoni	Lysine-specific histone demethylase 1	0.0021	0.0318	0.0159
Entamoeba histolytica	hypothetical protein	0.0037	0.1257	1
Echinococcus multilocularis	protoporphyrinogen oxidase	0.0162	0.8915	1
Brugia malayi	SWIRM domain containing protein	0.0021	0.0318	0.0515
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0162	0.5079
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0162	0.5
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0162	0.8915	1
Echinococcus granulosus	lysine specific histone demethylase 1A	0.0021	0.0318	0.0377
Mycobacterium ulcerans	dehydrogenase	0.0021	0.0318	0.0179
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0021	0.0318	0.0179
Plasmodium vivax	lysine-specific histone demethylase 1, putative	0.0021	0.0318	0.0568
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0162	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0067	0.3125	0.5056
Schistosoma mansoni	cytochrome b	0.0064	0.2919	0.2803
Brugia malayi	Intermediate filament tail domain containing protein	0.0026	0.0624	0.101
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0021	0.0318	0.021
Echinococcus granulosus	intermediate filament protein	0.0026	0.0624	0.078
Mycobacterium ulcerans	protoporphyrinogen oxidase	0.0162	0.8915	1
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0031	0.0917	0.1281
Toxoplasma gondii	cytochrome b	0.0064	0.2919	1
Plasmodium vivax	cytochrome b	0.0064	0.2919	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.6212	0.8672
Plasmodium falciparum	lysine-specific histone demethylase 1, putative	0.0021	0.0318	0.0568
Loa Loa (eye worm)	TAR-binding protein	0.0063	0.2876	0.4014
Entamoeba histolytica	hypothetical protein	0.0037	0.1257	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (binding)	= 39.8107 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: CHEMBL1436702

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1331962