TDR Targets

Basic information

Technical information

TDR Targets ID: 808052
Name: 1-[3,5-bis(4-methoxyphenyl)-4,5-dihydropyrazo l-1-yl]ethanone
MW: 324.374 | Formula: C19H20N2O3
H donors: 0 H acceptors: 1 LogP: 2.64 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)C1=NN(C(C1)c1ccc(cc1)OC)C(=O)C
InChi: 1S/C19H20N2O3/c1-13(22)21-19(15-6-10-17(24-3)11-7-15)12-18(20-21)14-4-8-16(23-2)9-5-14/h4-11,19H,12H2,1-3H3
InChiKey: COHFWNOGWCXWPZ-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

BIM-0014345.P001
STOCK2S-30709
CBMicro_014266

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Escherichia coli	3-oxoacyl-[acyl-carrier-protein] synthase III	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	Get druggable targets OG5_129509	All targets in OG5_129509
Neospora caninum	3-oxoacyl-(acyl-carrier-protein) synthase III family protein, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium knowlesi	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Chlamydia trachomatis	oxoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	Get druggable targets OG5_129509	All targets in OG5_129509
Plasmodium berghei	apicoplast beta-ketoacyl-acyl carrier protein synthase III precursor, putative	Get druggable targets OG5_129509	All targets in OG5_129509
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	Get druggable targets OG5_129509	All targets in OG5_129509

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Mycobacterium tuberculosis	Conserved hypothetical protein	3-oxoacyl-[acyl-carrier-protein] synthase III	317 aa	265 aa	26.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	LCCL domain-containing protein	0.0057	0.0061	0.0207
Echinococcus granulosus	biogenic amine 5HT receptor	0.0125	0.0653	0.2428
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.2936	0.2936
Echinococcus multilocularis	jun protein	0.0085	0.0303	0.1126
Echinococcus granulosus	lipoxygenase domain containing protein	0.0057	0.0061	0.0226
Mycobacterium tuberculosis	Probable conserved transmembrane protein	0.0229	0.1575	0.1997
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0371	0.1377
Onchocerca volvulus		0.0064	0.0119	0.0913
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0097	0.0249
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0653	1
Onchocerca volvulus	Huntingtin homolog	0.0122	0.0629	0.4824
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0371	0.0955
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0254	0.3885
Trichomonas vaginalis	conserved hypothetical protein	0.1183	1	0.5
Schistosoma mansoni	jun-related protein	0.007	0.0168	0.0434
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0	0.5
Loa Loa (eye worm)	RNA binding protein	0.0061	0.0097	0.1481
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0092	0.0371	0.5894
Onchocerca volvulus		0.0057	0.0061	0.0467
Mycobacterium tuberculosis	Beta-carbonic anhydrase	0.0944	0.7889	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0242	0.169	0.2142
Brugia malayi	RNA binding protein	0.0061	0.0097	0.1539
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0371	0.1377
Schistosoma mansoni	hypothetical protein	0.0057	0.0061	0.0157
Mycobacterium ulcerans	carbonic anhydrase	0.049	0.3883	0.3883
Brugia malayi	bZIP transcription factor family protein	0.0085	0.0303	0.482
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0717	0.5886	0.5886
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0061	0.0931
Schistosoma mansoni	hypothetical protein	0.007	0.0168	0.0434
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0629	0.9626
Brugia malayi	hypothetical protein	0.0057	0.0061	0.0968
Onchocerca volvulus		0.0052	0.0013	0.0102
Plasmodium vivax	beta-ketoacyl-acyl carrier protein synthase III precursor, putative	0.0383	0.2936	1
Echinococcus multilocularis	serotonin receptor	0.0125	0.0653	0.2428
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0125	0.0653	0.1683
Loa Loa (eye worm)	hypothetical protein	0.0122	0.0629	0.9626
Schistosoma mansoni	loxhd1	0.0057	0.0061	0.0157
Echinococcus multilocularis	serotonin receptor	0.0125	0.0653	0.2428
Echinococcus granulosus	jun protein	0.0085	0.0303	0.1126
Brugia malayi	TAR-binding protein	0.0061	0.0097	0.1539
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0653	1
Echinococcus multilocularis	tumor protein p63	0.0355	0.2692	1
Mycobacterium ulcerans	3-oxoacyl-ACP synthase	0.0383	0.2936	0.2936
Onchocerca volvulus		0.0198	0.1304	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0092	0.0371	0.1377
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0097	0.0249
Echinococcus granulosus	tumor protein p63	0.0355	0.2692	1
Schistosoma mansoni	polycystin 1-related	0.0057	0.0061	0.0157
Mycobacterium leprae	CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	0.049	0.3883	1
Brugia malayi	hypothetical protein	0.0064	0.0119	0.1893
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0061	0.0097	0.1481
Echinococcus multilocularis	RUN	0.0057	0.0061	0.0226
Chlamydia trachomatis	oxoacyl-ACP synthase III	0.0383	0.2936	1
Mycobacterium ulcerans	flavin-containing monoamine oxidase AofH	0.0717	0.5886	0.5886
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0092	0.0371	0.1377
Schistosoma mansoni	hypothetical protein	0.0168	0.1041	0.2681
Mycobacterium tuberculosis	Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO)	0.0667	0.544	0.6896
Echinococcus granulosus	Polycystic kidney disease protein	0.0057	0.0061	0.0226
Brugia malayi	Doublecortin family protein	0.0057	0.0061	0.0968
Mycobacterium leprae	Probable transmembrane transport protein	0.0229	0.1575	0.4057
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0061	0.0931
Plasmodium vivax	multidomain scavenger receptor, putative	0.0057	0.0061	0.0207
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0097	0.0249
Entamoeba histolytica	carbonic anhydrase, putative	0.049	0.3883	0.5
Schistosoma mansoni	cellular tumor antigen P53	0.0052	0.0013	0.0034
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0092	0.0371	0.5674
Echinococcus multilocularis	Polycystic kidney disease protein	0.0057	0.0061	0.0226
Trypanosoma cruzi	UDP-galactopyranose mutase	0.0051	0	0.5
Loa Loa (eye worm)	hypothetical protein	0.0101	0.0449	0.6869
Mycobacterium tuberculosis	Probable transmembrane carbonic anhydrase (carbonate dehydratase) (carbonic dehydratase)	0.0468	0.3687	0.4673
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0371	0.0955
Loa Loa (eye worm)	doublecortin family protein	0.0057	0.0061	0.0931
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0057	0.0061	0.0226
Echinococcus granulosus	geminin	0.0168	0.1041	0.3867
Plasmodium falciparum	beta-ketoacyl-ACP synthase III	0.0383	0.2936	1
Loa Loa (eye worm)	TAR-binding protein	0.0061	0.0097	0.1481
Loa Loa (eye worm)	hypothetical protein	0.0052	0.0013	0.0204
Schistosoma mansoni	rab6-interacting	0.0057	0.0061	0.0157
Echinococcus multilocularis	arachidonate 5 lipoxygenase	0.0222	0.151	0.5611
Leishmania major	carbonic anhydrase family protein, putative	0.049	0.3883	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.0449	0.7136
Mycobacterium ulcerans	beta-ketoacyl synthase-like protein	0.0383	0.2936	0.2936
Echinococcus multilocularis	geminin	0.0168	0.1041	0.3867
Echinococcus granulosus	RUN	0.0057	0.0061	0.0226
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription factor	0.0085	0.0303	0.1126
Mycobacterium ulcerans	hypothetical protein	0.0105	0.0484	0.0484
Schistosoma mansoni	carbonic anhydrase	0.049	0.3883	1
Echinococcus multilocularis	tar DNA binding protein	0.0061	0.0097	0.036
Onchocerca volvulus	Huntingtin homolog	0.0122	0.0629	0.4824
Mycobacterium tuberculosis	3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III)	0.0383	0.2936	0.3722
Schistosoma mansoni	hypothetical protein	0.0168	0.1041	0.2681
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0092	0.0371	0.0955
Echinococcus granulosus	Basic leucine zipper bZIP transcription factor	0.0085	0.0303	0.1126
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.0449	0.7136
Schistosoma mansoni	lipoxygenase	0.0118	0.0598	0.1541
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.0449	0.6869
Toxoplasma gondii	histone lysine-specific demethylase	0.0051	0	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0097	0.0249
Trichomonas vaginalis	conserved hypothetical protein	0.1183	1	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0166	0.2635
Schistosoma mansoni	hypothetical protein	0.0069	0.0166	0.0427
Mycobacterium tuberculosis	Beta-carbonic anhydrase CanB	0.0251	0.1771	0.2245
Brugia malayi	hypothetical protein	0.0057	0.0061	0.0968
Echinococcus multilocularis	lipoxygenase domain containing protein	0.0057	0.0061	0.0226
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0166	0.2537
Toxoplasma gondii	histone lysine-specific demethylase LSD1/BHC110/KDMA1A	0.0051	0	0.5
Echinococcus granulosus	lipoxygenase domain containing protein	0.0057	0.0061	0.0226
Schistosoma mansoni	lipoxygenase	0.0222	0.151	0.389
Onchocerca volvulus		0.0057	0.0061	0.0467
Echinococcus granulosus	arachidonate 5 lipoxygenase	0.0222	0.151	0.5611
Brugia malayi	RNA recognition motif domain containing protein	0.0061	0.0097	0.1539
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0383	0.2936	0.5
Schistosoma mansoni	rab6-interacting	0.0057	0.0061	0.0157
Onchocerca volvulus	Putative sulfate transporter	0.0198	0.1304	1
Brugia malayi	hypothetical protein	0.0122	0.0629	1
Echinococcus granulosus	tar DNA binding protein	0.0061	0.0097	0.036
Schistosoma mansoni	tar DNA-binding protein	0.0061	0.0097	0.0249

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 19.6 uM	Inhibition of Escherichia coli FabH	ChEMBL.	20594840
MIC (functional)	= 3.125 ug ml-1	Antimicrobial activity against Escherichia coli ATCC 35218 by MTT assay	ChEMBL.	20594840

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: CHEMBL1210918
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Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 808052