TDR Targets

Basic information

Technical information

TDR Targets ID: 781812
Name: 4-[4-(4-methylphenyl)-6-oxo-3-phenyl-1,4-dihy dropyrrolo[3,4-d]pyrazol-5-yl]benzoic acid
MW: 409.437 | Formula: C25H19N3O3
H donors: 2 H acceptors: 4 LogP: 3.7 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)C1c2c(n[nH]c2C(=O)N1c1ccc(cc1)C(=O)O)c1ccccc1
InChi: 1S/C25H19N3O3/c1-15-7-9-17(10-8-15)23-20-21(16-5-3-2-4-6-16)26-27-22(20)24(29)28(23)19-13-11-18(12-14-19)25(30)31/h2-14,23H,1H3,(H,26,27)(H,30,31)
InChiKey: WHEACYVMMJXYPE-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

4-[6-keto-4-(4-methylphenyl)-3-phenyl-1,4-dihydropyrrolo[4,3-d]pyrazol-5-yl]benzoic acid
ST075701

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
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0069	0.1288	0.161
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0021	0.0059	0.5
Leishmania major	4-coumarate:coa ligase-like protein	0.0029	0.0246	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0059	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1288	0.161
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0035	0.0402	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.0029	0.0733
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0029	0.0246	0.6113
Echinococcus multilocularis	carboxylesterase 5A	0.0205	0.479	0.479
Treponema pallidum	sodium- and chloride- dependent transporter	0.0069	0.1288	0.5
Schistosoma mansoni	acetylcholinesterase	0.0035	0.0402	0.0502
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0029	0.0246	0.5
Echinococcus granulosus	acetylcholinesterase	0.0205	0.479	0.479
Brugia malayi	Carboxylesterase family protein	0.0035	0.0402	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.0307
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0035	0.0402	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0029	0.0246	0.5
Loa Loa (eye worm)	hypothetical protein	0.0205	0.479	0.599
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0402	0.0502
Brugia malayi	hypothetical protein	0.0035	0.0402	0.0502
Echinococcus granulosus	neuroligin	0.0035	0.0402	0.0402
Brugia malayi	Carboxylesterase family protein	0.0035	0.0402	0.0502
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0205	0.479	0.599
Echinococcus multilocularis	acetylcholinesterase	0.0205	0.479	0.479
Mycobacterium ulcerans	glutaminase	0.033	0.7996	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1288	0.161
Loa Loa (eye worm)	norepinephrine transporter	0.0069	0.1288	0.161
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0	0.5
Echinococcus granulosus	para nitrobenzyl esterase	0.0035	0.0402	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0059	0.0074
Echinococcus multilocularis	BC026374 protein (S09 family)	0.0035	0.0402	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0402	0.0502
Onchocerca volvulus		0.0035	0.0402	0.1498
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.0307
Loa Loa (eye worm)	hypothetical protein	0.0205	0.479	0.599
Loa Loa (eye worm)	carboxylesterase	0.0035	0.0402	0.0502
Echinococcus multilocularis	acetylcholinesterase	0.0205	0.479	0.479
Onchocerca volvulus		0.0035	0.0402	0.1498
Brugia malayi	Carboxylesterase family protein	0.0035	0.0402	0.0502
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.0029	0.0733
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0069	0.1288	0.161
Brugia malayi	Carboxylesterase family protein	0.0205	0.479	0.599
Schistosoma mansoni	cellular tumor antigen P53	0.006	0.1045	0.1307
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0019	0	0.5
Onchocerca volvulus		0.006	0.1045	0.7672
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0402	0.0502
Echinococcus multilocularis	family S9 non peptidase ue (S09 family)	0.0035	0.0402	0.0402
Brugia malayi	AMP-binding enzyme family protein	0.0029	0.0246	0.0307
Schistosoma mansoni	sodium/chloride dependent transporter	0.0069	0.1288	0.161
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0402	0.0502
Onchocerca volvulus		0.0035	0.0402	0.1498
Leishmania major	4-coumarate:coa ligase-like protein	0.0029	0.0246	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0246	0.0234
Brugia malayi	AMP-binding enzyme family protein	0.0029	0.0246	0.0307
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0035	0.0402	0.0502
Onchocerca volvulus		0.0035	0.0402	0.1498
Loa Loa (eye worm)	glutaminase 2	0.033	0.7996	1
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0021	0.0059	0.1481
Echinococcus multilocularis	tumor protein p63	0.0408	1	1
Loa Loa (eye worm)	carboxylesterase	0.0035	0.0402	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0059	0.0074
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0019	0	0.5
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0246	0.0234
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0035	0.0402	0.0502
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0029	0.0246	0.0234
Echinococcus granulosus	family S9 non peptidase ue S09 family	0.0035	0.0402	0.0402
Echinococcus granulosus	acetylcholinesterase	0.0205	0.479	0.479
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0029	0.0246	0.0234
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0402	0.0502
Plasmodium falciparum	acyl-CoA synthetase	0.0021	0.0059	1
Mycobacterium ulcerans	carboxylesterase, LipT	0.0035	0.0402	0.0431
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0402	0.0502
Echinococcus granulosus	carboxylesterase 5A	0.0205	0.479	0.479
Echinococcus multilocularis	neuroligin	0.0035	0.0402	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0402	0.0502
Loa Loa (eye worm)	glutaminase	0.033	0.7996	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0021	0.0059	1
Toxoplasma gondii	isocitrate dehydrogenase	0.0019	0	0.5
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0035	0.0402	0.0502
Echinococcus granulosus	serotonin transporter	0.0069	0.1288	0.1288
Echinococcus multilocularis	serotonin transporter	0.0069	0.1288	0.1288
Schistosoma mansoni	glutaminase	0.033	0.7996	1
Schistosoma mansoni	BC026374 protein (S09 family)	0.0035	0.0402	0.0502
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0035	0.0402	1
Brugia malayi	Carboxylesterase family protein	0.0205	0.479	0.599
Brugia malayi	glutaminase DH11.1	0.033	0.7996	1
Mycobacterium ulcerans	acyl-CoA synthetase	0.0029	0.0246	0.0234
Loa Loa (eye worm)	serotonin transporter b	0.0069	0.1288	0.161
Echinococcus multilocularis	para nitrobenzyl esterase	0.0035	0.0402	0.0402
Loa Loa (eye worm)	hypothetical protein	0.006	0.1045	0.1307
Entamoeba histolytica	acyl-coA synthetase, putative	0.0029	0.0246	0.5
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.0029	0.0733
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.002	0.0029	0.0733
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0019	0	0.5
Brugia malayi	AMP-binding enzyme family protein	0.0029	0.0246	0.0307
Toxoplasma gondii	isocitrate dehydrogenase	0.0019	0	0.5
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0029	0.0246	0.0234
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0029	0.0246	0.5
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1288	0.161
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0029	0.0246	0.5
Trichomonas vaginalis	glutaminase, putative	0.033	0.7996	1
Onchocerca volvulus		0.0035	0.0402	0.1498
Schistosoma mansoni	neuroligin 3 (S09 family)	0.0035	0.0402	0.0502
Mycobacterium ulcerans	hypothetical protein	0.0029	0.0246	0.0234
Brugia malayi	Carboxylesterase family protein	0.0035	0.0402	0.0502
Echinococcus granulosus	BC026374 protein S09 family	0.0035	0.0402	0.0402
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0246	0.0307
Loa Loa (eye worm)	solute carrier family 6 member 4	0.0069	0.1288	0.161
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0059	0.0074
Leishmania major	4-coumarate:coa ligase-like protein	0.0029	0.0246	1
Loa Loa (eye worm)	carboxylesterase	0.0205	0.479	0.599
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0029	0.0246	0.6113
Onchocerca volvulus		0.0069	0.1288	1
Schistosoma mansoni	gliotactin	0.0035	0.0402	0.0502
Loa Loa (eye worm)	hypothetical protein	0.0021	0.0059	0.0074
Loa Loa (eye worm)	acetylcholinesterase 1	0.0205	0.479	0.599
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0029	0.0246	0.0234

Activities

No activities found for this compound.

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.

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External resources for this compound

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Bibliographic References

No literature references available for this target.

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Detailed information for compound 781812