TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 251.287 | Formula: C14H13N5
H donors: 1 H acceptors: 3 LogP: 3.15 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: C=Cc1ccc(cc1)Nc1cc(C)nc2n1ncn2
InChi: 1S/C14H13N5/c1-3-11-4-6-12(7-5-11)18-13-8-10(2)17-14-15-9-16-19(13)14/h3-9,18H,1H2,2H3
InChiKey: IHVRKKHRASRKHU-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Plasmodium falciparum	dihydroorotate dehydrogenase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	ko:K00226 dihydroorotate oxidase [EC1.3.3.1], putative	Get druggable targets OG5_127289	All targets in OG5_127289
Plasmodium knowlesi	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Leishmania mexicana	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Neospora caninum	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Trypanosoma congolense	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Schistosoma mansoni	dihydroorotate dehydrogenase	Get druggable targets OG5_127289	All targets in OG5_127289
Theileria parva	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Leishmania donovani	dihydroorotate dehydrogenase	Get druggable targets OG5_127289	All targets in OG5_127289
Leishmania major	dihydroorotate dehydrogenase	Get druggable targets OG5_127289	All targets in OG5_127289
Plasmodium berghei	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	Get druggable targets OG5_127289	All targets in OG5_127289
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	Get druggable targets OG5_127289	All targets in OG5_127289
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Plasmodium falciparum	dihydroorotate dehydrogenase	Get druggable targets OG5_127289	All targets in OG5_127289
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	Get druggable targets OG5_127289	All targets in OG5_127289
Trypanosoma brucei gambiense	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	Get druggable targets OG5_127289	All targets in OG5_127289
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	Get druggable targets OG5_127289	All targets in OG5_127289
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	Get druggable targets OG5_127289	All targets in OG5_127289
Leishmania infantum	dihydroorotate dehydrogenase;with=GeneDB:LmjF16.0530	Get druggable targets OG5_127289	All targets in OG5_127289
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Babesia bovis	dihydroorotate dehydrogenase	Get druggable targets OG5_127289	All targets in OG5_127289
Plasmodium yoelii	dihydroorotate dehydrogenase, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Candida albicans	likely dihydroorotate oxidase similar to S. pombe ura3 (SPAC57A10.12c) and to S. cerevisiae URA1 (YKL216W) involved in pyrimidin	Get druggable targets OG5_127289	All targets in OG5_127289
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Candida albicans	likely dihydroorotate oxidase similar to S. pombe ura3 (SPAC57A10.12c) and to S. cerevisiae URA1 (YKL216W) involved in pyrimidin	Get druggable targets OG5_127289	All targets in OG5_127289
Leishmania braziliensis	dihydroorotate dehydrogenase	Get druggable targets OG5_127289	All targets in OG5_127289

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	tar DNA-binding protein	0.0062	0.0793	0.181
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0035	0.0092	0.0262
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0342	0.0975
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0078	0.1206	0.3434
Leishmania major	dihydroorotate dehydrogenase	0.02	0.4382	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1206	1
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.02	0.4382	1
Loa Loa (eye worm)	hypothetical protein	0.0069	0.0963	0.0963
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0793	0.181
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0038	0.0156	0.0445
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0078	0.1206	1
Loa Loa (eye worm)	RNA binding protein	0.0062	0.0793	0.0793
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.02	0.4382	1
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0101	0.1792	0.1792
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0342	0.0781
Loa Loa (eye worm)	TAR-binding protein	0.0062	0.0793	0.0793
Brugia malayi	RNA binding protein	0.0062	0.0793	0.0793
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0038	0.0156	0.5
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.02	0.4382	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1206	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1206	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0342	0.0781
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.0342	0.0342
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0793	0.181
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0038	0.0156	0.0156
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0793	0.181
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.02	0.4382	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.02	0.4382	1
Brugia malayi	TAR-binding protein	0.0062	0.0793	0.0793
Schistosoma mansoni	ap endonuclease	0.0038	0.0156	0.0357
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0038	0.0156	0.0576
Schistosoma mansoni	hypothetical protein	0.0035	0.0092	0.021
Brugia malayi	exodeoxyribonuclease III family protein	0.0038	0.0156	0.0156
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.02	0.4382	0.5
Echinococcus granulosus	geminin	0.0167	0.3511	1
Schistosoma mansoni	transcription factor LCR-F1	0.0035	0.0092	0.021
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.0342	0.0342
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.02	0.4382	0.4382
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0038	0.0156	0.0445
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1206	1
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0035	0.0092	0.0262
Loa Loa (eye worm)	hypothetical protein	0.0149	0.3041	0.3041
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0078	0.1206	0.3434
Schistosoma mansoni	ap endonuclease	0.0038	0.0156	0.0357
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0101	0.1792	0.1792
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.0342	0.0975
Onchocerca volvulus	Putative organic anion transporter	0.0416	1	1
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0038	0.0156	0.5
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0078	0.1206	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0078	0.1206	0.3434
Schistosoma mansoni	dihydroorotate dehydrogenase	0.02	0.4382	1
Brugia malayi	RNA recognition motif domain containing protein	0.0062	0.0793	0.0793
Brugia malayi	hypothetical protein	0.0149	0.3041	0.3041
Schistosoma mansoni	hypothetical protein	0.0167	0.3511	0.8012
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0101	0.1792	0.1792
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0342	0.0975
Echinococcus multilocularis	geminin	0.0167	0.3511	1
Echinococcus multilocularis	tar DNA binding protein	0.0062	0.0793	0.2259
Brugia malayi	hypothetical protein	0.0035	0.0092	0.0092
Echinococcus granulosus	tar DNA binding protein	0.0062	0.0793	0.2259
Schistosoma mansoni	hypothetical protein	0.0069	0.0963	0.2196
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.02	0.4382	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1792	0.1792
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0078	0.1206	0.2483
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1206	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.02	0.4382	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0069	0.0963	0.0963
Brugia malayi	Zinc finger, C2H2 type family protein	0.0078	0.1206	0.1206
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.02	0.4382	1
Plasmodium falciparum	dihydroorotate dehydrogenase	0.02	0.4382	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.0342	0.0781
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0062	0.0793	0.0793
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0078	0.1206	0.3434
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.0342	0.0975
Schistosoma mansoni	hypothetical protein	0.0167	0.3511	0.8012
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.02	0.4382	1
Loa Loa (eye worm)	hypothetical protein	0.0416	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0062	0.0793	0.181
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.02	0.4382	0.4382

Activities

Activity type	Activity value	Assay description	Source	Reference
CL (ADMET)	= 168 uL/min/mg	Intrinsic clearance in mouse liver microsome assessed per mg of protein at 1 uM after 60 mins by LC-MS analysis	ChEMBL.	21517059
EC50 (functional)	= 0.34 uM	Antimalarial activity against Plasmodium falciparum 3D7 infected in human A positive erythrocytes by [3H]hypoxanthine uptake assay in presence of serum in medium	ChEMBL.	21517059
IC50 (binding)	= 0.8 uM	Inhibition of His6-tagged recombinant Plasmodium falciparum dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay	ChEMBL.	21517059
IC50 (binding)	> 100 uM	Inhibition of His6-tagged recombinant human dihydroorotate dehydrogenase expressed in Escherichia coli using L-dihydroorotate as substrate after 10 to 15 mins by DCIP dye-based assay	ChEMBL.	21517059
PPB (ADMET)	= 84.4 %	Plasma protein binding in human by albumin chromatographic method	ChEMBL.	21517059

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	21517059

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: CHEMBL1784563

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 1522023