TDR Targets

Basic information

Technical information

TDR Targets ID: 153396
Name: 3-[2,4-bis(phenylmethoxy)phenyl]-1H-pyrazole- 5-carboxylic acid
MW: 400.427 | Formula: C24H20N2O4
H donors: 2 H acceptors: 3 LogP: 4.67 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: OC(=O)c1n[nH]c(c1)c1ccc(cc1OCc1ccccc1)OCc1ccccc1
InChi: 1S/C24H20N2O4/c27-24(28)22-14-21(25-26-22)20-12-11-19(29-15-17-7-3-1-4-8-17)13-23(20)30-16-18-9-5-2-6-10-18/h1-14H,15-16H2,(H,25,26)(H,27,28)
InChiKey: RIPJJEVBLRLKEN-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

3-(2,4-dibenzyloxyphenyl)-1H-pyrazole-5-carboxylic acid
3-(2,4-dibenzoxyphenyl)-1H-pyrazole-5-carboxylic acid
5-[2,4-bis(phenylmethoxy)phenyl]-2H-pyrazole-3-carboxylic acid
5-[2,4-bis(benzyloxy)phenyl]-2H-pyrazole-3-carboxylic acid

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Endothelin receptor ET-A	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	pyroglutamylated rfamide peptide receptor	Endothelin receptor ET-A	426 aa	412 aa	21.1 %
Echinococcus granulosus	pyroglutamylated rfamide peptide receptor	Endothelin receptor ET-A	426 aa	412 aa	20.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	serine:threonine protein kinase NLK	0.0064	0.0035	0.0096
Trichomonas vaginalis	CMGC family protein kinase	0.0275	0.2656	1
Schistosoma mansoni	serine/threonine protein kinase	0.0064	0.0035	0.0096
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0353	0.3618	1
Trichomonas vaginalis	CMGC family protein kinase	0.0275	0.2656	1
Entamoeba histolytica	protein kinase, putative	0.0102	0.0511	0.1819
Echinococcus multilocularis	serine:threonine protein kinase NLK	0.0064	0.0035	0.0096
Schistosoma mansoni	protein kinase	0.0064	0.0035	0.0096
Onchocerca volvulus	Putative endochitinase	0.0079	0.0225	0.2801
Trichomonas vaginalis	CMGC family protein kinase	0.0275	0.2656	1
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0802	0.2194
Loa Loa (eye worm)	chitinase I	0.0079	0.0225	0.0614
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0102	0.0511	0.1925
Entamoeba histolytica	hypothetical protein	0.0102	0.0511	0.1819
Loa Loa (eye worm)	CMGC/DYRK/DYRK2 protein kinase	0.0275	0.2656	0.7269
Leishmania major	serine/threonine kinase-like protein, putative	0.0064	0.0035	0.013
Plasmodium vivax	cyclin dependent kinase 7 (cdk7), putative	0.0064	0.0035	0.0431
Entamoeba histolytica	protein kinase domain containing protein	0.0102	0.0511	0.1819
Echinococcus multilocularis	dual specificity	0.0102	0.0511	0.1413
Trichomonas vaginalis	CMGC family protein kinase	0.0275	0.2656	1
Brugia malayi	Cell division protein kinase 2	0.0064	0.0035	0.0096
Echinococcus granulosus	dual specificity	0.0275	0.2656	0.7341
Loa Loa (eye worm)	CMGC/CDK/CRK7 protein kinase	0.0064	0.0035	0.0095
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0353	0.3618	1
Trichomonas vaginalis	CMGC family protein kinase	0.0275	0.2656	1
Echinococcus multilocularis	dual specificity	0.0275	0.2656	0.7341
Loa Loa (eye worm)	CMGC/DYRK/DYRK1 protein kinase	0.0102	0.0511	0.1399
Brugia malayi	GSG2	0.0353	0.3618	1
Trichomonas vaginalis	CMGC family protein kinase	0.0275	0.2656	1
Mycobacterium leprae	PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO)	0.0061	0	0.5
Onchocerca volvulus	Putative endochitinase	0.0079	0.0225	0.2801
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0353	0.3618	1
Brugia malayi	Protein kinase domain containing protein	0.0102	0.0511	0.1413
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0806	0.9242	1
Loa Loa (eye worm)	haspin protein kinase	0.0353	0.3618	0.9902
Brugia malayi	endochitinase	0.0089	0.0343	0.0948
Loa Loa (eye worm)	haspin protein kinase	0.0356	0.3654	1
Echinococcus multilocularis	dual specificity	0.0275	0.2656	0.7341
Entamoeba histolytica	protein kinase domain containing protein	0.0275	0.2656	1
Echinococcus granulosus	mitogen activated protein kinase 15	0.0064	0.0035	0.0096
Brugia malayi	Hepatocellular carcinoma-associated antigen 59 family protein	0.0126	0.0802	0.2215
Loa Loa (eye worm)	hypothetical protein	0.0068	0.008	0.0219
Trypanosoma brucei	CMGC/DYRK protein kinase, putative	0.0102	0.0511	0.1819
Loa Loa (eye worm)	cuticular endochitinase	0.0079	0.0225	0.0614
Leishmania major	protein kinase, putative,dual-specificity protein kinase, putative	0.0275	0.2656	1
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0064	0.0035	0.013
Brugia malayi	Protein kinase domain containing protein	0.0064	0.0035	0.0096
Echinococcus granulosus	Hepatocellular carcinoma associated antigen 59	0.0126	0.0802	0.2215
Brugia malayi	Endochitinase	0.0089	0.0343	0.0948
Schistosoma mansoni	hypothetical protein	0.0353	0.3618	1
Onchocerca volvulus		0.0126	0.0802	1
Schistosoma mansoni	serine/threonine kinase	0.0064	0.0035	0.0096
Plasmodium vivax	hypothetical protein, conserved	0.0126	0.0802	1
Trypanosoma cruzi	Mitogen-activated protein kinase 10, putative	0.0064	0.0035	0.013
Brugia malayi	cyclin-dependent kinase 7 homolog	0.0064	0.0035	0.0096
Leishmania major	serine/threonine-protein kinase, putative,protein kinase, putative	0.0102	0.0511	0.1925
Mycobacterium ulcerans	chitinase/cellulase	0.0068	0.008	0.008
Loa Loa (eye worm)	microfilarial chitinase	0.0077	0.0198	0.0543
Loa Loa (eye worm)	hypothetical protein	0.0126	0.0802	0.2194
Echinococcus multilocularis	dual specificity	0.0275	0.2656	0.7341
Leishmania major	mitogen-activated protein kinase, putative,map kinase-like protein	0.0064	0.0035	0.013
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0475	0.1301
Brugia malayi	Dual-specificity tyrosine-phosphorylation regulated kinase 2	0.0275	0.2656	0.7341
Chlamydia trachomatis	protoporphyrinogen oxidase	0.0061	0	0.5
Echinococcus multilocularis	Cell division cycle 2 protein kinase	0.0064	0.0035	0.0096
Echinococcus granulosus	cyclin dependent kinase 9	0.0064	0.0035	0.0096
Loa Loa (eye worm)	haspin protein kinase	0.0353	0.3618	0.9902
Plasmodium vivax	serine/threonine protein kinase KIN, putative	0.0064	0.0035	0.0431
Toxoplasma gondii	cell-cycle-associated protein kinase DYRK2, putative	0.0275	0.2656	1
Loa Loa (eye worm)	AGC/PDK1 protein kinase	0.0064	0.0035	0.0095
Echinococcus granulosus	dual specificity	0.0275	0.2656	0.7341
Plasmodium falciparum	MO15-related protein kinase	0.0064	0.0035	0.0431
Entamoeba histolytica	chitinase, putative	0.0079	0.0225	0.0725
Mycobacterium tuberculosis	Possible chitinase	0.0068	0.008	0.0086
Trypanosoma brucei	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0275	0.2656	1
Loa Loa (eye worm)	hypothetical protein	0.0099	0.0475	0.1301
Onchocerca volvulus	Putative endochitinase	0.0089	0.0343	0.4279
Schistosoma mansoni	serine/threonine protein kinase	0.0102	0.0511	0.1413
Schistosoma mansoni	hypothetical protein	0.0126	0.0802	0.2215
Echinococcus granulosus	Cell division cycle 2 protein kinase	0.0064	0.0035	0.0096
Echinococcus granulosus	serine:threonine protein kinase haspin	0.0353	0.3618	1
Onchocerca volvulus	Putative endochitinase	0.0089	0.0343	0.4279
Echinococcus multilocularis	cyclin dependent kinase 9	0.0064	0.0035	0.0096
Brugia malayi	hypothetical protein	0.0353	0.3618	1
Plasmodium falciparum	conserved protein, unknown function	0.0126	0.0802	1
Trypanosoma cruzi	CMGC/DYRK protein kinase, putative	0.0102	0.0511	0.1925
Leishmania major	chitinase	0.0079	0.0225	0.0845
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0064	0.0035	0.013
Mycobacterium ulcerans	chitinase/cellulase	0.0068	0.008	0.008
Giardia lamblia	Kinase, CMGC DYRK	0.0275	0.2656	1
Trypanosoma cruzi	dual specificity tyrosine-phosphorylation-regulated kinase 2, putative	0.0275	0.2656	1
Echinococcus granulosus	dual specificity	0.0275	0.2656	0.7341
Onchocerca volvulus		0.0126	0.0802	1
Echinococcus granulosus	dual specificity	0.0102	0.0511	0.1413
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0867	1	1
Echinococcus multilocularis	Hepatocellular carcinoma associated antigen 59	0.0126	0.0802	0.2215
Brugia malayi	endochitinase	0.0079	0.0225	0.0621
Entamoeba histolytica	protein kinase, putative	0.0102	0.0511	0.1819
Entamoeba histolytica	protein kinase, putative	0.0275	0.2656	1
Echinococcus multilocularis	serine:threonine protein kinase haspin	0.0353	0.3618	1
Toxoplasma gondii	hypothetical protein	0.0126	0.0802	0.3018
Schistosoma mansoni	serine/threonine protein kinase	0.0275	0.2656	0.7341
Onchocerca volvulus	Putative endochitinase	0.0089	0.0343	0.4279

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1000 nM	In vitro inhibition of [125I]-ET-1 binding to rat A10 cell Endothelin A receptor.	ChEMBL.	9667964
IC50 (binding)	= 1000 nM	In vitro inhibition of [125I]-ET-1 binding to rat A10 cell Endothelin A receptor.	ChEMBL.	9667964
IC50 (binding)	> 30000 nM	In vitro inhibition of [125I]-ET-1 binding to rat cerebellum Endothelin B receptor.	ChEMBL.	9667964
IC50 (binding)	> 30000 nM	In vitro inhibition of [125I]-ET-1 binding to rat cerebellum Endothelin B receptor.	ChEMBL.	9667964

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: CHEMBL327247
PubChem: 4568158

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 153396