TDR Targets

Basic information

Technical information

TDR Targets ID: 1269149
Name: ZINC04516893
MW: 376.409 | Formula: C21H20N4O3
H donors: 1 H acceptors: 3 LogP: 2.3 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: N#CCCn1cc(c(n1)c1ccc(c(c1)OC)OC)C(=O)Nc1ccccc1
InChi: 1S/C21H20N4O3/c1-27-18-10-9-15(13-19(18)28-2)20-17(14-25(24-20)12-6-11-22)21(26)23-16-7-4-3-5-8-16/h3-5,7-10,13-14H,6,12H2,1-2H3,(H,23,26)
InChiKey: FTPXXXVTXIPZHD-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

T5445919
1-(2-Cyano-ethyl)-3-(3,4-dimethoxy-phenyl)-1H-pyrazole-4-carboxylic acid phenylamide
MLS001208550
SMR000524648
BAS 09728140

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	GNAS complex locus	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
Echinococcus granulosus	guanine nucleotide binding protein Gs 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	GTP-binding regulatory protein Gs alpha-S chain, putative	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
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 japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
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
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Chlamydia trachomatis	DNA gyrase subunit B	0.0259	0.1664	0.5
Entamoeba histolytica	heat shock protein 90, putative	0.1272	1	1
Chlamydia trachomatis	DNA gyrase subunit B	0.0259	0.1664	0.5
Toxoplasma gondii	Hsp90 domain-containing protein	0.0521	0.3822	0.2588
Plasmodium falciparum	endoplasmin, putative	0.0781	0.5953	0.5145
Mycobacterium ulcerans	two component sensor histidine kinase SenX3	0.0259	0.1664	0.1921
Leishmania major	hypothetical protein, conserved	0.0259	0.1664	0.1504
Trypanosoma cruzi	heat shock protein, putative	0.0521	0.3822	0.3703
Mycobacterium ulcerans	two component sensory transduction histidine kinase MtrB	0.0259	0.1664	0.1921
Mycobacterium leprae	PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G)	0.1013	0.7868	1
Trypanosoma brucei	DNA topoisomerase II beta, putative	0.0259	0.1664	0.1504
Trypanosoma brucei	heat shock protein, putative	0.1272	1	1
Plasmodium vivax	endoplasmin, putative	0.1272	1	1
Loa Loa (eye worm)	CYP4Cod1	0.008	0.0189	0.0189
Leishmania major	heat shock protein 83-1	0.1272	1	1
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0259	0.1664	0.1504
Mycobacterium ulcerans	two component system membrane associated sensor kinase	0.0259	0.1664	0.1921
Trypanosoma cruzi	heat shock protein 85, putative	0.1272	1	1
Schistosoma mansoni	endoplasmin	0.1272	1	1
Trichomonas vaginalis	heat shock protein, putative	0.1013	0.7868	0.7443
Leishmania major	heat shock protein 83-1	0.1272	1	1
Mycobacterium ulcerans	DNA gyrase subunit B	0.0259	0.1664	0.1921
Leishmania major	heat shock protein 83-1	0.1272	1	1
Wolbachia endosymbiont of Brugia malayi	heat shock protein 90	0.1013	0.7868	1
Mycobacterium ulcerans	heat shock protein 90	0.1013	0.7868	1
Plasmodium falciparum	heat shock protein 90	0.1272	1	1
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0259	0.1664	0.1504
Trypanosoma cruzi	heat shock protein 90, putative	0.1272	1	1
Giardia lamblia	Heat shock protein HSP 90-alpha	0.1013	0.7868	0.7443
Mycobacterium ulcerans	two component sensor histidine kinase PrrB	0.0259	0.1664	0.1921
Loa Loa (eye worm)	heat shock protein 90	0.1272	1	1
Toxoplasma gondii	heat shock protein HSP90	0.1272	1	1
Echinococcus multilocularis	heat shock protein 75 kDa, mitochondrial	0.0521	0.3822	0.2588
Trypanosoma brucei	heat shock protein, putative	0.1272	1	1
Echinococcus granulosus	heat shock protein 75 kDa mitochondrial	0.0521	0.3822	0.2588
Leishmania major	heat shock protein 83-1	0.1272	1	1
Onchocerca volvulus	Heat shock protein 75 kDa, mitochondrial homolog	0.0521	0.3822	1
Trypanosoma brucei	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative	0.0259	0.1664	0.1504
Echinococcus multilocularis	heat shock protein	0.1272	1	1
Trypanosoma cruzi	Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative	0.0259	0.1664	0.1504
Trypanosoma brucei	heat shock protein 90, putative	0.1272	1	1
Trypanosoma brucei	heat shock protein, putative	0.1272	1	1
Brugia malayi	kinase, mitochondrial precursor	0.0259	0.1664	0.1504
Echinococcus multilocularis	endoplasmin	0.1013	0.7868	0.7443
Loa Loa (eye worm)	cytochrome P450 family protein	0.008	0.0189	0.0189
Leishmania major	mitochondrial DNA topoisomerase II	0.0259	0.1664	0.1504
Echinococcus granulosus	endoplasmin	0.1013	0.7868	0.7443
Trypanosoma brucei	DNA topoisomerase ii	0.0259	0.1664	0.1504
Leishmania major	developmentally regulated phosphoprotein-like protein	0.0259	0.1664	0.1504
Loa Loa (eye worm)	cytochrome P450 family protein	0.008	0.0189	0.0189
Trichomonas vaginalis	heat shock protein, putative	0.1013	0.7868	0.7443
Brugia malayi	Probable DNA topoisomerase II	0.0259	0.1664	0.1504
Leishmania major	DNA topoisomerase ii	0.0259	0.1664	0.1504
Giardia lamblia	Grp94/Hsp90	0.1013	0.7868	0.7443
Trypanosoma cruzi	mitochondrial DNA topoisomerase II, putative	0.0259	0.1664	0.1504
Schistosoma mansoni	endoplasmin	0.1272	1	1
Brugia malayi	Hsp90 protein	0.0521	0.3822	0.3703
Echinococcus multilocularis	heat shock protein 90	0.1013	0.7868	0.7443
Plasmodium vivax	heat shock protein 86, putative	0.1272	1	1
Mycobacterium ulcerans	two component system response phosphate sensor kinase, PhoR	0.0259	0.1664	0.1921
Trypanosoma brucei	heat shock protein, putative	0.1272	1	1
Leishmania major	heat shock protein 83-1	0.1272	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.1272	1	1
Trypanosoma cruzi	developmentally regulated phosphoprotein, putative	0.0259	0.1664	0.1504
Leishmania major	heat shock protein 83-1	0.1272	1	1
Mycobacterium ulcerans	two component sensor histidine kinase DevS	0.0259	0.1664	0.1921
Plasmodium falciparum	heat shock protein 90, putative	0.0521	0.3822	0.2588
Schistosoma mansoni	heat shock protein	0.1272	1	1
Trypanosoma cruzi	Heat shock protein 83, putative	0.1272	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.1272	1	1
Leishmania major	heat shock protein 83-1	0.1272	1	1
Brugia malayi	DNA topoisomerase II, alpha isozyme	0.0259	0.1664	0.1504
Trypanosoma brucei	heat shock protein 90, putative	0.1272	1	1
Loa Loa (eye worm)	TOPoisomerase family member	0.0259	0.1664	0.1664
Mycobacterium ulcerans	two component sensor kinase MprB	0.0259	0.1664	0.1921
Leishmania major	heat shock protein 83-1	0.1272	1	1
Trichomonas vaginalis	heat shock protein, putative	0.1013	0.7868	0.7443
Trypanosoma brucei	heat shock protein, putative	0.1272	1	1
Toxoplasma gondii	heat shock protein 90, putative	0.1272	1	1
Toxoplasma gondii	heat shock protein 75, putative	0.0521	0.3822	0.2588
Echinococcus granulosus	heat shock protein heat shock protein 90 alpha	0.1013	0.7868	0.7443
Trypanosoma brucei	heat shock protein 84, putative	0.0521	0.3822	0.3703
Leishmania major	heat shock protein, putative	0.0521	0.3822	0.3703
Brugia malayi	DNA gyrase/topoisomerase IV, A subunit family protein	0.0259	0.1664	0.1504
Giardia lamblia	Heat shock protein HSP 90-alpha	0.1272	1	1
Loa Loa (eye worm)	endoplasmin	0.1272	1	1
Mycobacterium ulcerans	two component regulator - sensor kinase	0.0259	0.1664	0.1921
Leishmania major	heat shock protein 83-1	0.1272	1	1
Trypanosoma brucei	heat shock protein, putative	0.1272	1	1
Brugia malayi	heat shock protein 90	0.1272	1	1
Plasmodium falciparum	heat shock protein 90, putative	0.0521	0.3822	0.2588
Leishmania major	heat shock protein 83-1	0.1272	1	1
Plasmodium vivax	heat shock protein 90, putative	0.0521	0.3822	0.2588
Leishmania major	heat shock protein 83-1	0.1272	1	1
Entamoeba histolytica	heat shock protein 90, putative	0.1272	1	1
Echinococcus granulosus	heat shock protein 90	0.1272	1	1
Mycobacterium tuberculosis	Probable chaperone protein HtpG (heat shock protein) (HSP90 family protein) (high temperature protein G)	0.1013	0.7868	1
Loa Loa (eye worm)	hypothetical protein	0.0259	0.1664	0.1664
Trypanosoma cruzi	heat shock protein 90, putative	0.1013	0.7868	0.7827
Entamoeba histolytica	90 kDa heat shock protein, putative	0.0521	0.3822	0.2588
Echinococcus granulosus	heat shock protein 90	0.1013	0.7868	0.7443
Treponema pallidum	heat shock protein 90	0.1013	0.7868	1
Trypanosoma brucei	heat shock protein, putative	0.1272	1	1
Loa Loa (eye worm)	hypothetical protein	0.0259	0.1664	0.1664
Trichomonas vaginalis	endoplasmin, putative	0.0781	0.5953	0.5145
Loa Loa (eye worm)	hypothetical protein	0.0259	0.1664	0.1664
Trypanosoma brucei	heat shock protein, putative	0.1272	1	1
Plasmodium vivax	heat shock protein, putative	0.0521	0.3822	0.2588
Trypanosoma cruzi	heat shock protein 90, putative	0.0751	0.5711	0.5628
Leishmania major	heat shock protein 83-1	0.1272	1	1
Mycobacterium ulcerans	two component sensor histidine kinase TrcS	0.0259	0.1664	0.1921
Mycobacterium ulcerans	sensor kinase from two component regulatory system	0.0259	0.1664	0.1921
Schistosoma mansoni	heat shock protein	0.0521	0.3822	0.2588
Trypanosoma brucei	Heat shock protein 83, putative	0.1272	1	1
Trichomonas vaginalis	heat shock protein, putative	0.1272	1	1
Trypanosoma cruzi	heat shock protein 85, putative	0.1013	0.7868	0.7827
Loa Loa (eye worm)	heat shock protein 75	0.0521	0.3822	0.3822
Leishmania major	heat shock protein 83-1	0.1272	1	1
Trypanosoma brucei	developmentally regulated phosphoprotein	0.0259	0.1664	0.1504
Echinococcus multilocularis	heat shock protein 90	0.1272	1	1
Leishmania major	heat shock protein 83-1	0.1272	1	1
Leishmania major	heat shock protein 83-1	0.1272	1	1
Echinococcus granulosus	heat shock protein	0.1272	1	1
Leishmania major	heat shock protein 83-1	0.1272	1	1
Trypanosoma cruzi	DNA topoisomerase II, putative	0.0259	0.1664	0.1504
Trypanosoma brucei	DNA topoisomerase II alpha, putative	0.0259	0.1664	0.1504
Mycobacterium ulcerans	putative regultory protein	0.0259	0.1664	0.1921
Trichomonas vaginalis	heat shock protein, putative	0.0781	0.5953	0.5145
Chlamydia trachomatis	two component regulatory system sensor histidine kinase	0.0259	0.1664	0.5
Leishmania major	lipophosphoglycan biosynthetic protein, putative,heat shock protein 90, putative,glucose regulated protein 94, putative	0.1013	0.7868	0.7827
Leishmania major	heat shock protein 83-1	0.1272	1	1
Schistosoma mansoni	heat shock protein	0.1272	1	1
Trichomonas vaginalis	heat shock protein, putative	0.0521	0.3822	0.2588

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	0.2593 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	3.6964 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)	3.9811 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)	13.1154 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)	= 89.1251 um	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]	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: CHEMBL1375586

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1269149