TDR Targets

Basic information

Technical information

TDR Targets ID: 1453745
Name: methyl 1-(benzoyl)-5-hydroxy-5-(4-nitrophenyl )-4H-pyrazole-3-carboxylate
MW: 369.328 | Formula: C18H15N3O6
H donors: 1 H acceptors: 5 LogP: 2.28 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)C1=NN(C(C1)(O)c1ccc(cc1)[N+](=O)[O-])C(=O)c1ccccc1
InChi: 1S/C18H15N3O6/c1-27-17(23)15-11-18(24,13-7-9-14(10-8-13)21(25)26)20(19-15)16(22)12-5-3-2-4-6-12/h2-10,24H,11H2,1H3
InChiKey: KFCSXTUVLWSKMA-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-hydroxy-5-(4-nitrophenyl)-1-(oxo-phenylmethyl)-4H-pyrazole-3-carboxylic acid methyl ester
1-(benzoyl)-5-hydroxy-5-(4-nitrophenyl)-4H-pyrazole-3-carboxylic acid methyl ester
methyl 5-hydroxy-5-(4-nitrophenyl)-1-phenylcarbonyl-4H-pyrazole-3-carboxylate
BIM-0027084.P001
STK062587
2-Pyrazoline-3-carboxylic acid, 1-benzoyl-5-hydroxy-5-(4-nitrophenyl)-, methyl ester
CBMicro_027069
BAS 00630833

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	glycoprotein hormones, alpha polypeptide	Starlite/ChEMBL	No references
Mus musculus	RAR-related orphan receptor gamma	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references
Homo sapiens	glutaminase	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	glutaminase 2	Get druggable targets OG5_129245	All targets in OG5_129245
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Mycobacterium ulcerans	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Schistosoma mansoni	glutaminase	Get druggable targets OG5_129245	All targets in OG5_129245
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Trichomonas vaginalis	glutaminase, putative	Get druggable targets OG5_129245	All targets in OG5_129245
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	glutaminase DH11.1	Get druggable targets OG5_129245	All targets in OG5_129245

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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
Brugia malayi	Cadherin domain containing protein	0.002	0.0076	0.0076
Brugia malayi	Animal haem peroxidase family protein	0.0061	0.0911	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Brugia malayi	Animal haem peroxidase family protein	0.0061	0.0911	0.0911
Plasmodium vivax	ornithine aminotransferase, putative	0.0043	0.055	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0584	0.1577
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Brugia malayi	4-aminobutyrate aminotransferase, mitochondrial precursor	0.0043	0.055	0.055
Brugia malayi	Cadherin domain containing protein	0.002	0.0076	0.0076
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0177	0.5
Mycobacterium ulcerans	adenosylmethionine-8-amino-7-oxononanoate aminotransferase	0.0306	0.5817	0.9151
Onchocerca volvulus		0.0061	0.0911	0.0842
Loa Loa (eye worm)	animal heme peroxidase	0.0061	0.0911	0.0842
Mycobacterium tuberculosis	Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA	0.0306	0.5817	1
Echinococcus granulosus	Aminotransferase class III	0.0043	0.055	0.1471
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Brugia malayi	EGF-like domain containing protein	0.002	0.0076	0.0076
Loa Loa (eye worm)	glutaminase 2	0.033	0.6305	0.6277
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Echinococcus granulosus	muscleblind protein	0.018	0.3299	1
Loa Loa (eye worm)	glutaminase	0.033	0.6305	0.6277
Onchocerca volvulus		0.0061	0.0911	0.0842
Brugia malayi	Animal haem peroxidase family protein	0.0061	0.0911	0.0911
Loa Loa (eye worm)	animal heme peroxidase	0.0061	0.0911	0.0842
Brugia malayi	notch-like transmembrane receptor	0.002	0.0076	0.0076
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0584	0.0816
Echinococcus multilocularis	muscleblind protein 1	0.018	0.3299	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Toxoplasma gondii	LsmAD domain-containing protein	0.0025	0.0177	0.2132
Onchocerca volvulus	Peroxidase homolog	0.0061	0.0911	0.0842
Brugia malayi	Muscle positioning protein 4	0.002	0.0076	0.0076
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0584	0.1577
Loa Loa (eye worm)	pax transcription factor protein 2	0.0514	1	1
Echinococcus multilocularis	Aminotransferase class III	0.0043	0.055	0.1471
Wolbachia endosymbiont of Brugia malayi	acetylornithine transaminase protein	0.0043	0.055	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0584	0.0816
Brugia malayi	Animal haem peroxidase family protein	0.0061	0.0911	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Toxoplasma gondii	ornithine aminotransferase, mitochondrial precursor, putative	0.0043	0.055	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0584	0.1577
Schistosoma mansoni	glutaminase	0.033	0.6305	1
Mycobacterium ulcerans	glutaminase	0.033	0.6305	1
Onchocerca volvulus	Peroxidase homolog	0.0061	0.0911	0.0842
Trichomonas vaginalis	glutaminase, putative	0.033	0.6305	1
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0177	0.5
Echinococcus multilocularis	muscleblind protein	0.018	0.3299	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0584	0.1577
Brugia malayi	EGF-like domain containing protein	0.002	0.0076	0.0076
Brugia malayi	Peroxidasin	0.0061	0.0911	0.0911
Brugia malayi	Calcium binding EGF domain containing protein	0.002	0.0076	0.0076
Brugia malayi	glutaminase DH11.1	0.033	0.6305	0.6305
Onchocerca volvulus	Dual oxidase homolog	0.0061	0.0911	0.0842
Schistosoma mansoni	ornithine--oxo-acid transaminase	0.0043	0.055	0.0761
Brugia malayi	Animal haem peroxidase family protein	0.0061	0.0911	0.0911
Brugia malayi	EGF-like domain containing protein	0.002	0.0076	0.0076
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0584	0.0816
Loa Loa (eye worm)	hypothetical protein	0.018	0.3299	0.3248
Echinococcus granulosus	peroxidasin	0.0061	0.0911	0.2591
Onchocerca volvulus		0.0514	1	1
Plasmodium falciparum	ornithine aminotransferase	0.0043	0.055	1
Echinococcus multilocularis	ornithine aminotransferase	0.0043	0.055	0.1471
Onchocerca volvulus		0.0061	0.0911	0.0842
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0177	0.5
Onchocerca volvulus	Peroxidasin homolog	0.0061	0.0911	0.0842
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0584	0.0584
Echinococcus multilocularis	peroxidasin	0.0061	0.0911	0.2591
Onchocerca volvulus	Peroxidasin homolog	0.0061	0.0911	0.0842
Brugia malayi	Muscleblind-like protein	0.018	0.3299	0.3299
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Brugia malayi	EGF-like domain containing protein	0.002	0.0076	0.0076
Loa Loa (eye worm)	animal heme peroxidase	0.0061	0.0911	0.0842
Schistosoma mansoni	peroxidasin	0.0061	0.0911	0.1341
Brugia malayi	EGF-like domain containing protein	0.002	0.0076	0.0076
Brugia malayi	GCC2 and GCC3 family protein	0.002	0.0076	0.0076
Brugia malayi	Calcium binding EGF domain containing protein	0.002	0.0076	0.0076
Echinococcus multilocularis	ornithine aminotransferase	0.0043	0.055	0.1471
Loa Loa (eye worm)	blistered cuticle protein 3	0.0061	0.0911	0.0842
Echinococcus granulosus	ornithine aminotransferase	0.0043	0.055	0.1471
Leishmania major	hypothetical protein, conserved	0.0025	0.0177	0.5
Brugia malayi	Blistered cuticle protein 3	0.0061	0.0911	0.0911
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Loa Loa (eye worm)	hypothetical protein	0.018	0.3299	0.3248
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0177	0.0102
Chlamydia trachomatis	glutamate-1-semialdehyde-2,1-aminomutase	0.0043	0.055	0.5
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.002	0.0076	0.0076
Brugia malayi	EGF-like domain containing protein	0.002	0.0076	0.0076
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Brugia malayi	Calcium binding EGF domain containing protein	0.002	0.0076	0.0076
Onchocerca volvulus	Chorion peroxidase homolog	0.0061	0.0911	0.0842
Mycobacterium leprae	PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA	0.0306	0.5817	1
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0584	0.0512
Mycobacterium ulcerans	hypothetical protein	0.0306	0.5817	0.9151
Brugia malayi	hypothetical protein	0.0025	0.0177	0.0177
Loa Loa (eye worm)	animal heme peroxidase	0.0061	0.0911	0.0842
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Giardia lamblia	High cysteine protein	0.002	0.0076	0.5
Loa Loa (eye worm)	hypothetical protein	0.0061	0.0911	0.0842
Brugia malayi	Delta serrate ligand family protein	0.002	0.0076	0.0076
Schistosoma mansoni	peroxidasin	0.0061	0.0911	0.1341
Mycobacterium tuberculosis	Probable aminotransferase	0.0306	0.5817	1
Brugia malayi	hypothetical protein	0.0061	0.0911	0.0911
Brugia malayi	EGF-like domain containing protein	0.002	0.0076	0.0076

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 5.0119 um	PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 7.0795 um	PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	8.9125 uM	PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	10 uM	PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	12.5893 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	18.526 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)	23.9341 uM	PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	70.7946 uM	PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1585181

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1453745