TDR Targets

Basic information

Technical information

TDR Targets ID: 1496745
Name: (5-methyl-4-nitro-1,2-oxazol-3-yl)-(4-phenylp iperazin-1-yl)methanone
MW: 316.312 | Formula: C15H16N4O4
H donors: 0 H acceptors: 4 LogP: 1.98 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O=C(c1noc(c1[N+](=O)[O-])C)N1CCN(CC1)c1ccccc1
InChi: 1S/C15H16N4O4/c1-11-14(19(21)22)13(16-23-11)15(20)18-9-7-17(8-10-18)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
InChiKey: DEZKZTKVOIWBFB-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

(5-methyl-4-nitro-isoxazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
(5-methyl-4-nitro-3-isoxazolyl)-(4-phenyl-1-piperazinyl)methanone

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
Brugia malayi	TAR-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	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
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
Schistosoma mansoni	tar DNA-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461
Echinococcus granulosus	guanine nucleotide binding protein Gs 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
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	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
Brugia malayi	RNA recognition motif 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
Schistosoma mansoni	tar DNA-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
Brugia malayi	RNA 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
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
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	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
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 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %
Toxoplasma gondii	intraflagellar transport protein 172, putative	glycoprotein hormones, alpha polypeptide	116 aa	94 aa	26.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Brugia malayi	Papain family cysteine protease containing protein	0.032	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0214	0.5061	0.3182
Brugia malayi	Cathepsin L-like precursor	0.032	1	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Trypanosoma cruzi	cruzipain precursor, putative	0.032	1	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0214	0.5061	0.5061
Loa Loa (eye worm)	hypothetical protein	0.0214	0.5061	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.032	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.032	1	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.032	1	1
Trypanosoma cruzi	cysteine protease, putative	0.0165	0.2757	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Plasmodium vivax	vivapain-2	0.032	1	1
Onchocerca volvulus		0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0165	0.2757	0.2757
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.5061	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.032	1	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.032	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0165	0.2757	0.2757
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.032	1	1
Leishmania major	cathepsin L-like protease	0.032	1	0.5
Schistosoma mansoni	hypothetical protein	0.0205	0.4603	0.4603
Brugia malayi	Papain family cysteine protease containing protein	0.0165	0.2757	0.2757
Brugia malayi	Papain family cysteine protease containing protein	0.0165	0.2757	0.2757
Onchocerca volvulus		0.032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0214	0.5061	0.5061
Echinococcus multilocularis	cathepsin L cysteine protease	0.032	1	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.032	1	1
Loa Loa (eye worm)	hypothetical protein	0.0214	0.5061	0.5061
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Plasmodium vivax	vivapain-3	0.0165	0.2757	0.2757
Leishmania major	cathepsin L-like protease	0.032	1	0.5
Brugia malayi	Cathepsin L-like precursor	0.032	1	1
Onchocerca volvulus	Cathepsin F homolog	0.032	1	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.032	1	1
Echinococcus multilocularis	geminin	0.0205	0.4603	0.2549
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0165	0.2757	0.2757
Brugia malayi	Cathepsin L-like precursor	0.0214	0.5061	0.5061
Onchocerca volvulus		0.032	1	1
Plasmodium vivax	unspecified product	0.0165	0.2757	0.2757
Schistosoma mansoni	cathepsin F (C01 family)	0.032	1	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0165	0.2757	0.2757
Plasmodium vivax	vivapain-2	0.032	1	1
Brugia malayi	cathepsin L-like precursor	0.0214	0.5061	0.5061
Echinococcus granulosus	cathepsin l cysteine peptidase	0.032	1	1
Loa Loa (eye worm)	ctsf protein	0.032	1	1
Leishmania major	cathepsin L-like protease	0.032	1	0.5
Onchocerca volvulus		0.032	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Onchocerca volvulus		0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.032	1	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0214	0.5061	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.032	1	1
Leishmania major	cysteine peptidase A (CPA)	0.032	1	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.032	1	1
Brugia malayi	Cathepsin L-like precursor	0.032	1	1
Loa Loa (eye worm)	cysteine protease	0.032	1	1
Toxoplasma gondii	cathepsin CPL	0.032	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.032	1	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.032	1	1
Loa Loa (eye worm)	hypothetical protein	0.032	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.032	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0165	0.2757	0.2757
Brugia malayi	Cathepsin L-like precursor	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Brugia malayi	Cathepsin L-like precursor	0.0214	0.5061	0.5061
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0214	0.5061	0.3182
Echinococcus granulosus	cathepsin l1	0.032	1	1
Brugia malayi	Cathepsin L-like precursor	0.032	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Onchocerca volvulus		0.032	1	1
Echinococcus multilocularis	cysteine protease	0.032	1	1
Onchocerca volvulus		0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.032	1	1
Onchocerca volvulus	Cathepsin L homolog	0.032	1	1
Echinococcus granulosus	geminin	0.0205	0.4603	0.2549
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Leishmania major	cathepsin L-like protease	0.032	1	0.5
Loa Loa (eye worm)	fibroinase	0.032	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Leishmania major	cathepsin L-like protease	0.032	1	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.032	1	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0165	0.2757	0.2757
Plasmodium vivax	vivapain-1	0.0165	0.2757	0.2757
Trypanosoma cruzi	cysteine peptidase, putative	0.032	1	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0165	0.2757	0.2757
Entamoeba histolytica	cysteine protease, putative	0.032	1	1
Schistosoma mansoni	hypothetical protein	0.0205	0.4603	0.4603
Echinococcus multilocularis	cysteine protease	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.032	1	1
Leishmania major	cathepsin L-like protease	0.032	1	0.5
Onchocerca volvulus	Cathepsin L homolog	0.032	1	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.032	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0214	0.5061	0.5061
Leishmania major	cathepsin L-like protease	0.032	1	0.5
Echinococcus granulosus	cathepsin l1	0.0214	0.5061	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.032	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.032	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.032	1	1
Leishmania major	cathepsin L-like protease	0.032	1	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.1312 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)	0.8913 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)	10.4179 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 Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.3564 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)	79.4328 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

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: CHEMBL1718194

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 1496745