TDR Targets

Basic information

Technical information

TDR Targets ID: 1407486
Name: N,N'-bis(cyclopropylmethyl)-3-(pyridin-4-ylsu lfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
MW: 386.468 | Formula: C19H22N4O3S
H donors: 2 H acceptors: 4 LogP: 1.72 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1c(noc1C(=O)NCC1CC1)CSc1ccncc1)NCC1CC1
InChi: 1S/C19H22N4O3S/c24-18(21-9-12-1-2-12)16-15(11-27-14-5-7-20-8-6-14)23-26-17(16)19(25)22-10-13-3-4-13/h5-8,12-13H,1-4,9-11H2,(H,21,24)(H,22,25)
InChiKey: HKQBWRASIYOACO-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,N'-bis(cyclopropylmethyl)-3-(4-pyridylsulfanylmethyl)isoxazole-4,5-dicarboxamide
N,N'-bis(cyclopropylmethyl)-3-[(4-pyridylthio)methyl]isoxazole-4,5-dicarboxamide
MLS000877568
SMR000451113

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Influenza A virus	Nonstructural protein 1	Starlite/ChEMBL	No references
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	parathyroid hormone 1 receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Schistosoma japonicum	ko:K04588 secretin receptor, putative	Get druggable targets OG5_139196	All targets in OG5_139196
Loa Loa (eye worm)	RNA 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
Schistosoma japonicum	TAR DNA-binding protein 43, putative	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
Brugia malayi	RNA recognition motif domain containing 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
Brugia malayi	TAR-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
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Loa Loa (eye worm)	TAR-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
Echinococcus granulosus	tar DNA 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
Echinococcus multilocularis	tar DNA binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Hypothetical protein	Nonstructural protein 1	230 aa	202 aa	23.8 %
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
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Echinococcus granulosus	geminin	0.0205	0.0325	0.026
Trypanosoma cruzi	metallo-peptidase, Clan MA(E) Family M1	0.0191	0.0287	0.5
Brugia malayi	Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog	0.0167	0.0216	0.0343
Mycobacterium ulcerans	aminopeptidase N PepN	0.0191	0.0287	0.5
Trypanosoma brucei	aminopeptidase, putative	0.0191	0.0287	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.0325	0.0325
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Brugia malayi	Peptidase family M1 containing protein	0.0191	0.0287	0.0503
Loa Loa (eye worm)	hypothetical protein	0.0167	0.0216	0.0152
Leishmania major	aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0191	0.0287	0.5
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0191	0.0287	0.5
Brugia malayi	TATA binding protein associated factor	0.0191	0.0287	0.0503
Brugia malayi	Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog	0.0575	0.138	0.2993
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0167	0.0216	0.0152
Trypanosoma cruzi	Aminopeptidase M1, putative	0.0191	0.0287	0.5
Loa Loa (eye worm)	TATA binding protein associated factor	0.0191	0.0287	0.0222
Onchocerca volvulus		0.0191	0.0287	0.5
Brugia malayi	hypothetical protein	0.0191	0.0287	0.0503
Echinococcus multilocularis	voltage gated potassium channel	0.0167	0.0216	0.0152
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0114	0.0066	0.0066
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0191	0.0287	0.5
Loa Loa (eye worm)	hypothetical protein	0.0499	0.1164	0.1105
Plasmodium falciparum	M1-family alanyl aminopeptidase	0.0191	0.0287	0.5
Entamoeba histolytica	aminopeptidase, putative	0.0191	0.0287	0.5
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0191	0.0287	0.5
Schistosoma mansoni	Tata binding protein associated factor (M01 family)	0.0191	0.0287	0.0287
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0287	0.0222
Echinococcus multilocularis	geminin	0.0205	0.0325	0.026
Schistosoma mansoni	aminopeptidase A (M01 family)	0.0191	0.0287	0.0287
Echinococcus multilocularis	Peptidase M1, membrane alanine aminopeptidase, N terminal	0.0191	0.0287	0.0222
Brugia malayi	Peptidase family M1 containing protein	0.0191	0.0287	0.0503
Plasmodium falciparum	M1-family alanyl aminopeptidase, putative	0.0191	0.0287	0.5
Schistosoma mansoni	cytosol alanyl aminopeptidase (M01 family)	0.0191	0.0287	0.0287
Trypanosoma cruzi	puromycin-sensitive aminopeptidase-like protein, putative	0.0191	0.0287	0.5
Toxoplasma gondii	aminopeptidase n, putative	0.0191	0.0287	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0167	0.0216	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0287	0.0222
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0167	0.0216	0.0152
Toxoplasma gondii	aminopeptidase N, putative	0.0191	0.0287	0.5
Echinococcus multilocularis	aminopeptidase N	0.0191	0.0287	0.0222
Brugia malayi	hypothetical protein	0.0191	0.0287	0.0503
Toxoplasma gondii	aminopeptidase N protein	0.0191	0.0287	0.5
Brugia malayi	Peptidase family M1 containing protein	0.0191	0.0287	0.0503
Trypanosoma brucei	metallo-peptidase, Clan MA(E) Family M1	0.0191	0.0287	0.5
Echinococcus granulosus	aminopeptidase N	0.0191	0.0287	0.0222
Loa Loa (eye worm)	voltage and ligand gated potassium channel	0.0575	0.138	0.1323
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0537	0.1272	1
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0191	0.0287	0.183
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0191	0.0287	0.5
Trypanosoma brucei	Aminopeptidase M1, putative	0.0191	0.0287	0.5
Plasmodium vivax	M1-family alanyl aminopeptidase, putative	0.0191	0.0287	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0628	0.1531	0.1531
Onchocerca volvulus		0.0191	0.0287	0.5
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Schistosoma mansoni	hyperpolarization activated cyclic nucleotide-gated potassium channel	0.0114	0.0066	0.0066
Trypanosoma cruzi	metallo-peptidase, clan MA(E), family M1, putative	0.0191	0.0287	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Schistosoma mansoni	voltage-gated potassium channel	0.0114	0.0066	0.0066
Loa Loa (eye worm)	aminopeptidase N	0.0191	0.0287	0.0222
Echinococcus multilocularis	potassium voltage gated channel subfamily H	0.0575	0.138	0.1323
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0191	0.0287	0.183
Schistosoma mansoni	hypothetical protein	0.0205	0.0325	0.0325
Mycobacterium ulcerans	aminopeptidase N PepN	0.0191	0.0287	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Echinococcus multilocularis	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Trichomonas vaginalis	Clan MA, family M1, aminopeptidase N-like metallopeptidase	0.0191	0.0287	0.183
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Leishmania major	puromycin-sensitive aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1	0.0191	0.0287	0.5
Trypanosoma cruzi	aminopeptidase, putative	0.0191	0.0287	0.5
Schistosoma mansoni	voltage-gated potassium channel	0.0167	0.0216	0.0216
Echinococcus granulosus	voltage gated potassium channel	0.0167	0.0216	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0191	0.0287	0.0222
Schistosoma mansoni	aminopeptidase PILS (M01 family)	0.0191	0.0287	0.0287
Trypanosoma brucei	Aminopeptidase M1, putative	0.0191	0.0287	0.5
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0114	0.0066	0.0066
Loa Loa (eye worm)	peptidase family M1 containing protein	0.0191	0.0287	0.0222
Onchocerca volvulus		0.0191	0.0287	0.5
Trichomonas vaginalis	voltage and ligand gated potassium channel, putative	0.0537	0.1272	1
Echinococcus granulosus	puromycin sensitive aminopeptidase	0.0191	0.0287	0.0222
Leishmania major	aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1	0.0191	0.0287	0.5
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0114	0.0066	0.0066
Schistosoma mansoni	voltage-gated potassium channel	0.0628	0.1531	0.1531
Schistosoma mansoni	cyclic-nucleotide-gated cation channel	0.0114	0.0066	0.0066
Trypanosoma cruzi	aminopeptidase, putative	0.0191	0.0287	0.5
Echinococcus granulosus	potassium voltage gated channel subfamily H	0.0575	0.138	0.1323
Brugia malayi	hypothetical protein	0.1656	0.4458	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	2.8184 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 3.1623 um	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.6626 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	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: CHEMBL1561753

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 1407486