TDR Targets

Basic information

Technical information

TDR Targets ID: 369617
Name: 2-[4-[3-(4-hydroxyphenyl)-2-(2-phenylacetyl)- 3,4-dihydropyrazol-5-yl]-2-methoxy-5-methylph enoxy]acetic acid
MW: 474.505 | Formula: C27H26N2O6
H donors: 2 H acceptors: 4 LogP: 3.84 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: COc1cc(C2=NN(C(C2)c2ccc(cc2)O)C(=O)Cc2ccccc2)c(cc1OCC(=O)O)C
InChi: 1S/C27H26N2O6/c1-17-12-25(35-16-27(32)33)24(34-2)14-21(17)22-15-23(19-8-10-20(30)11-9-19)29(28-22)26(31)13-18-6-4-3-5-7-18/h3-12,14,23,30H,13,15-16H2,1-2H3,(H,32,33)
InChiKey: MGJWOKOTMIGJHQ-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-[4-[3-(4-hydroxyphenyl)-2-(2-phenylacetyl)-3,4-dihydropyrazol-5-yl]-2-methoxy-5-methyl-phenoxy]acetic acid
2-[4-[3-(4-hydroxyphenyl)-2-(1-oxo-2-phenylethyl)-3,4-dihydropyrazol-5-yl]-2-methoxy-5-methylphenoxy]acetic acid
2-[4-[3-(4-hydroxyphenyl)-2-(2-phenylethanoyl)-3,4-dihydropyrazol-5-yl]-2-methoxy-5-methyl-phenoxy]ethanoic acid
2-[4-[5-(4-hydroxyphenyl)-1-(2-phenylacetyl)-2-pyrazolin-3-yl]-2-methoxy-5-methyl-phenoxy]acetic acid
2-[4-[5-(4-hydroxyphenyl)-1-(2-phenylacetyl)-4,5-dihydropyrazol-3-yl]-2-methoxy-5-methylphenoxy]acetic acid
2-[4-[5-(4-hydroxyphenyl)-1-(2-phenylacetyl)-4,5-dihydropyrazol-3-yl]-2-methoxy-5-methyl-phenoxy]acetic acid
2-[4-[5-(4-hydroxyphenyl)-1-(1-oxo-2-phenylethyl)-4,5-dihydropyrazol-3-yl]-2-methoxy-5-methylphenoxy]acetic acid
2-[4-[5-(4-hydroxyphenyl)-1-(2-phenylethanoyl)-4,5-dihydropyrazol-3-yl]-2-methoxy-5-methyl-phenoxy]ethanoic acid
Acetic acid, [4-[4,5-dihydro-5-(4-hydroxyphenyl)-1-(phenylacetyl)-1H-pyrazol-3-yl]-2-methoxy-5-methylphenoxy]-
AIDS-386212
AIDS386212

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
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0143	0.0143
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0143	0.0177
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0584	0.5
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0584	0.5
Echinococcus multilocularis	expressed protein	0.001	0.0025	0.0025
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0143	0.0177
Schistosoma mansoni	apoferritin-2	0.001	0.0025	0.0025
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0143	0.0143
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0143	0.0177
Schistosoma mansoni	apoferritin-2	0.001	0.0025	0.0025
Echinococcus multilocularis	ferritin	0.001	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0143	0.0177
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0143	0.0143
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0143	0.0177
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0143	0.0177
Schistosoma mansoni	ferritin light chain	0.001	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.0177
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0143	0.0143
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0584	0.5
Onchocerca volvulus		0.0012	0.0143	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0143	0.0143
Mycobacterium leprae	PROBABLE BACTERIOFERRITIN BFRA	0.001	0.0025	0.5
Schistosoma mansoni	hypothetical protein	0.0169	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0143	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.0177
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0584	0.5
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0143	0.0143
Schistosoma mansoni	coup transcription factor	0.0012	0.0143	0.0143
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0143	0.0177
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0143	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0143	0.0177
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0143	0.0143
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0143	0.0177
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0143	0.0143
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.0177
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0143	0.0143
Brugia malayi	MH2 domain containing protein	0.0138	0.8093	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0158	0.9301	0.9301
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0143	0.0177
Echinococcus granulosus	expressed protein	0.001	0.0025	0.0025
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0143	0.0177
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0584	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0143	0.0143
Schistosoma mansoni	ferritin light chain	0.001	0.0025	0.0025
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0146	0.8566	0.8566
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0143	0.0143
Brugia malayi	nuclear hormone receptor	0.0012	0.0143	0.0177
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.0177
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0019	0.0584	1
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0584	0.0721
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0143	0.0143
Schistosoma mansoni	ferritin	0.001	0.0025	0.0025
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.9301	0.9301
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0584	1
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0143	0.0177
Loa Loa (eye worm)	MH2 domain-containing protein	0.0138	0.8093	1
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0584	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0143	0.0143
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0584	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0143	0.0177
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.0177
Brugia malayi	steroid hormone receptor	0.0012	0.0143	0.0177
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0143	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0143	0.0143
Schistosoma mansoni	ap endonuclease	0.0019	0.0584	0.0584
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0584	0.0584
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0143	0.0177
Echinococcus granulosus	ferritin	0.001	0.0025	0.0025
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0584	1
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0143	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0143	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0143	0.0177
Schistosoma mansoni	hypothetical protein	0.0169	1	1
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0146	0.8566	0.8566
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0143	0.5
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0143	0.0143
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0143	0.0143
Schistosoma mansoni	ferritin	0.001	0.0025	0.0025
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0143	0.0143
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0143	0.0177
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0143	0.0143
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0584	1
Loa Loa (eye worm)	transcription factor SMAD2	0.0138	0.8093	1
Schistosoma mansoni	ferritin	0.001	0.0025	0.0025
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0584	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0143	0.0177
Schistosoma mansoni	hypothetical protein	0.0146	0.8566	0.8566
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0143	0.0143
Toxoplasma gondii	exonuclease III APE	0.0019	0.0584	0.5
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0584	0.0721
Brugia malayi	ecdysteroid receptor	0.0012	0.0143	0.0177
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0143	0.0143
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.9301	0.9301
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0143	0.0177
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0143	0.0143
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0143	0.0177
Schistosoma mansoni	ap endonuclease	0.0019	0.0584	0.0584
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0143	0.0143
Echinococcus multilocularis	geminin	0.0169	1	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0584	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0143	0.0177
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0143	0.0177
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0143	0.0143
Schistosoma mansoni	ferritin	0.001	0.0025	0.0025
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0143	0.0177
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0143	0.0143
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0143	0.0177
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0584	0.5
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0143	0.0143
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0584	0.0584

Activities

Activity type	Activity value	Assay description	Source	Reference
Inhibition (functional)	= 22 %	Antimycobacterial activity against INH-resistant Mycobacterium tuberculosis by agar dilution method above 6.25 ug/ml	ChEMBL.	16784842
Inhibition (functional)	= 22 %	Antimycobacterial activity against INH-resistant Mycobacterium tuberculosis by agar dilution method above 6.25 ug/ml	ChEMBL.	16784842
Inhibition (functional)	= 28 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by BACTEC-460 radiometric assay above 6.25 ug/ml	ChEMBL.	16784842
Inhibition (functional)	= 28 %	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by BACTEC-460 radiometric assay above 6.25 ug/ml	ChEMBL.	16784842
MIC (functional)	> 6.25 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by BACTEC-460 radiometric assay	ChEMBL.	16784842
MIC (functional)	> 6.25 ug ml-1	Antimycobacterial activity against INH-resistant Mycobacterium tuberculosis by agar dilution method	ChEMBL.	16784842
MIC (functional)	> 6.25 ug ml-1	Antimycobacterial activity against Mycobacterium tuberculosis H37Rv by BACTEC-460 radiometric assay	ChEMBL.	16784842
MIC (functional)	> 6.25 ug ml-1	Antimycobacterial activity against INH-resistant Mycobacterium tuberculosis by agar dilution method	ChEMBL.	16784842

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: CHEMBL385228
PubChem: 16073690

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 369617