TDR Targets

Basic information

Technical information

TDR Targets ID: 1648438
Name: 4-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-4,5- dihydropyrazol-1-yl]pent-3-en-2-one
MW: 379.409 | Formula: C21H21N3O4
H donors: 0 H acceptors: 3 LogP: 3.46 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1CC(=NN1/C(=C/C(=O)C)/C)c1cccc(c1)[N+](=O)[O-]
InChi: 1S/C21H21N3O4/c1-14(11-15(2)25)23-21(16-7-9-19(28-3)10-8-16)13-20(22-23)17-5-4-6-18(12-17)24(26)27/h4-12,21H,13H2,1-3H3/b14-11+
InChiKey: BAYOSZTXLRQJFP-SDNWHVSQSA-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

(E)-4-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-4,5-dihydropyrazol-1-yl]pent-3-en-2-one
STOCK2S-42893
BAS 00615692

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	TAR DNA binding protein	Starlite/ChEMBL	No references
Homo sapiens	nuclear factor, erythroid 2-like 2	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
Loa Loa (eye worm)	RNA 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 multilocularis	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
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing 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
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
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
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	TAR-binding protein	Get druggable targets OG5_132461	All targets in OG5_132461

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
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0283	0.0092	0.2269
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0502	0.0405	1
Schistosoma mansoni	fkbp-rapamycin associated protein	0.0283	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trypanosoma cruzi	hypothetical protein, conserved	0.2521	0.3294	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Loa Loa (eye worm)	hypothetical protein	0.0283	0.0092	0.2269
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0502	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.0283	0.0092	0.0092
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0502	0.0405	0.0405
Loa Loa (eye worm)	hypothetical protein	0.0316	0.0138	0.3411
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0283	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0092	0.2269
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0502	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0316	0.0138	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0502	0.0405	0.0405
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0092	0.2269
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0316	0.0138	0.1478
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0092	0.2269
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0502	0.0405	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Echinococcus multilocularis	serine protein kinase ATM	0.0283	0.0092	0.0092
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0502	0.0405	0.0978
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0502	0.0405	1
Trichomonas vaginalis	conserved hypothetical protein	0.0316	0.0138	0.3411
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0502	0.0405	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0502	0.0405	0.0978
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0502	0.0405	0.0405
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.0283	0.0092	0.0092
Loa Loa (eye worm)	phosphatidylinositol 3	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0283	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0502	0.0405	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0092	0.2269
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0502	0.0405	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0092	0.2269
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0283	0.0092	0.2269
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.7208	1	1
Echinococcus granulosus	serine protein kinase ATM	0.0283	0.0092	0.0092
Giardia lamblia	GTOR	0.0502	0.0405	0.5
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0502	0.0405	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0316	0.0138	0.3411
Trypanosoma cruzi	target of rapamycin kinase 3	0.0502	0.0405	0.0978
Leishmania major	hypothetical protein, conserved	0.2618	0.3432	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0502	0.0405	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	15.8489 uM	PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	17.7828 uM	PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory)	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: CHEMBL2003979

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 1648438