TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 380.46 | Formula: C21H20N2O3S
H donors: 1 H acceptors: 2 LogP: 5.04 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: CCOC(=O)C1=C(SCC1=O)Nc1ccc2c(c1)c1ccccc1n2CC
InChi: 1S/C21H20N2O3S/c1-3-23-16-8-6-5-7-14(16)15-11-13(9-10-17(15)23)22-20-19(18(24)12-27-20)21(25)26-4-2/h5-11,22H,3-4,12H2,1-2H3
InChiKey: GNARGLVXBHVSSY-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
Leishmania donovani	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
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	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
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	Get druggable targets OG5_127289	All targets in OG5_127289
Leishmania major	dihydroorotate dehydrogenase	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
Plasmodium berghei	dihydroorotate dehydrogenase, 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
Schistosoma japonicum	ko:K00226 dihydroorotate oxidase [EC1.3.3.1], 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
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
Leishmania mexicana	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
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	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
Leishmania braziliensis	dihydroorotate dehydrogenase	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
Plasmodium yoelii	dihydroorotate dehydrogenase, 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
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	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
Plasmodium falciparum	dihydroorotate dehydrogenase	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
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	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
Mycobacterium tuberculosis	Probable dihydroorotate dehydrogenase PyrD	0.02	0.5081	1
Toxoplasma gondii	PHD-finger domain-containing protein	0.0027	0.0455	0.0413
Schistosoma mansoni	cpg binding protein	0.0028	0.0485	0.0371
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0047	0.0975	0.1914
Schistosoma mansoni	hypothetical protein	0.0159	0.398	0.3908
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0447	0.0596
Trichomonas vaginalis	dihydropyrimidine dehydrogenase, putative	0.0078	0.1815	0.229
Giardia lamblia	Fructose-bisphosphate aldolase	0.0274	0.7066	1
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.002	0.0256	0.0498
Schistosoma mansoni	ran	0.002	0.0256	0.0139
Brugia malayi	Zinc finger, C2H2 type family protein	0.0078	0.1815	0.3568
Schistosoma mansoni	hypothetical protein	0.0289	0.7457	0.7426
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.002	0.0256	0.0492
Treponema pallidum	fructose-bisphosphate aldolase	0.0274	0.7066	0.5
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7066	1
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.065	0.0538
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0035	0.065	0.0538
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0022	0.031	0.008
Schistosoma mansoni	bromodomain-containing nuclear protein 1 brd1	0.0027	0.0455	0.034
Trypanosoma brucei	dihydroorotate dehydrogenase (fumarate)	0.02	0.5081	1
Brugia malayi	Latrophilin receptor protein 2	0.0015	0.0119	0.0228
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.0078	0.1815	0.3231
Brugia malayi	jmjC domain containing protein	0.0035	0.065	0.1275
Leishmania major	importin beta-1 subunit, putative	0.0022	0.031	0.0112
Echinococcus granulosus	cpg binding protein	0.0028	0.0485	0.0485
Loa Loa (eye worm)	PHD-finger family protein	0.0027	0.0455	0.0606
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.002	0.0256	0.0492
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7066	1
Schistosoma mansoni	cpg binding protein	0.0028	0.0485	0.0371
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0978	0.1308
Plasmodium vivax	dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.02	0.5081	1
Brugia malayi	Importin beta-1 subunit	0.0027	0.0447	0.0874
Brugia malayi	PHD-finger family protein	0.0027	0.0455	0.089
Schistosoma mansoni	hypothetical protein	0.0027	0.0455	0.034
Echinococcus granulosus	peregrin	0.0027	0.0455	0.0455
Schistosoma mansoni	hypothetical protein	0.0384	1	1
Loa Loa (eye worm)	hypothetical protein	0.0047	0.0975	0.1304
Echinococcus multilocularis	PHD finger protein rhinoceros	0.0027	0.0455	0.0455
Toxoplasma gondii	dihydroorotate dehydrogenase reveal, putative	0.02	0.5081	1
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0078	0.1815	0.1815
Brugia malayi	Bromodomain containing protein	0.0027	0.0455	0.089
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7066	1
Leishmania major	dihydroorotate dehydrogenase	0.02	0.5081	1
Plasmodium falciparum	dihydroorotate dehydrogenase	0.02	0.5081	1
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0057	0.1253	0.1148
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0015	0.0119	0.0119
Toxoplasma gondii	histone lysine methyltransferase SET1	0.0051	0.109	0.1728
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0022	0.031	0.0112
Trypanosoma cruzi	dihydroorotate dehydrogenase (fumarate), putative	0.02	0.5081	1
Brugia malayi	jmjC domain containing protein	0.009	0.2122	0.4172
Plasmodium falciparum	phd finger protein, putative	0.0027	0.0455	0.0885
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0274	0.7066	1
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7066	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0119	0.0155
Loa Loa (eye worm)	CXXC zinc finger family protein	0.0027	0.0444	0.0592
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0047	0.0975	0.1304
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0015	0.0119	0.0228
Schistosoma mansoni	jumonji domain containing protein	0.0071	0.1629	0.1528
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0289	0.7457	1
Schistosoma mansoni	ran	0.002	0.0256	0.0139
Toxoplasma gondii	PHD-finger domain-containing protein	0.0027	0.0455	0.0413
Plasmodium vivax	hypothetical protein, conserved	0.0027	0.0455	0.0885
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.002	0.0256	0.0339
Echinococcus multilocularis	dnaJ subfamily B	0.0384	1	1
Entamoeba histolytica	fructose-1,6-bisphosphate aldolase, putative	0.0274	0.7066	1
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1815	0.229
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0022	0.031	0.008
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.02	0.5081	1
Brugia malayi	CXXC zinc finger family protein	0.0027	0.0444	0.0868
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0047	0.0975	0.1914
Plasmodium vivax	importin-beta 2, putative	0.0027	0.0447	0.0869
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1815	0.229
Echinococcus granulosus	GPCR family 2	0.0015	0.0119	0.0119
Schistosoma mansoni	mixed-lineage leukemia protein mll	0.0016	0.0141	0.0023
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0455	0.0606
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1815	0.229
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0078	0.1815	0.229
Loa Loa (eye worm)	jmjC domain-containing protein	0.0035	0.065	0.0868
Trypanosoma brucei	importin beta-1 subunit, putative	0.0027	0.0447	0.0396
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0015	0.0119	0.0119
Plasmodium falciparum	importin beta, putative	0.0027	0.0447	0.0869
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.02	0.5081	1
Toxoplasma gondii	HEAT repeat-containing protein	0.0027	0.0447	0.0396
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1815	0.229
Echinococcus multilocularis	dihydropyrimidine dehydrogenase (NADP+)	0.0078	0.1815	0.1815
Echinococcus granulosus	lysine specific demethylase 5A	0.0035	0.065	0.065
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7066	1
Schistosoma mansoni	hypothetical protein	0.0159	0.398	0.3908
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0015	0.0119	0.0155
Giardia lamblia	PHD finger protein 15	0.0027	0.0455	0.0293
Loa Loa (eye worm)	jmjC domain-containing protein	0.0056	0.1235	0.1653
Echinococcus multilocularis	jumonji domain containing protein	0.0038	0.0742	0.0742
Schistosoma mansoni	hypothetical protein	0.0032	0.0579	0.0465
Echinococcus multilocularis	geminin	0.0159	0.398	0.398
Echinococcus multilocularis	GPCR, family 2	0.0015	0.0119	0.0119
Mycobacterium ulcerans	dihydroorotate dehydrogenase 2	0.02	0.5081	1
Mycobacterium leprae	Probable dihydroorotate dehydrogenase PyrD	0.02	0.5081	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0032	0.0579	0.1134
Loa Loa (eye worm)	hypothetical protein	0.0032	0.0579	0.0772
Echinococcus multilocularis	cpg binding protein	0.0028	0.0485	0.0485
Echinococcus multilocularis	snurportin 1	0.0289	0.7457	0.7457
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7066	1
Trypanosoma cruzi	dihydroorotate dehydrogenase, putative	0.02	0.5081	1
Echinococcus granulosus	importin subunit beta 1	0.0027	0.0447	0.0447
Echinococcus granulosus	jumonji domain containing protein	0.0038	0.0742	0.0742
Wolbachia endosymbiont of Brugia malayi	dihydroorotate dehydrogenase 2	0.02	0.5081	0.5
Echinococcus multilocularis	lysine specific demethylase 5A	0.0033	0.0609	0.0609
Brugia malayi	F/Y-rich N-terminus family protein	0.0017	0.0182	0.0353
Brugia malayi	Dihydroorotate dehydrogenase, mitochondrial precursor, putative	0.02	0.5081	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0015	0.0119	0.0119
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.009	0.2122	0.2122
Trypanosoma brucei	importin beta-1 subunit, putative	0.0027	0.0447	0.0396
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7066	1
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0078	0.1815	0.1815
Echinococcus granulosus	geminin	0.0159	0.398	0.398
Echinococcus granulosus	GTP binding nuclear protein Ran	0.002	0.0256	0.0256
Trichomonas vaginalis	fructose-bisphosphate aldolase, putative	0.0274	0.7066	1
Schistosoma mansoni	dihydroorotate dehydrogenase	0.02	0.5081	0.5022
Echinococcus granulosus	PHD finger protein rhinoceros	0.0027	0.0455	0.0455
Onchocerca volvulus	Alhambra homolog	0.0027	0.0455	1
Brugia malayi	RNA, U transporter 1	0.0077	0.1783	0.3505
Echinococcus multilocularis	importin subunit beta 1	0.0027	0.0447	0.0447
Trichomonas vaginalis	dihydroorotate dehydrogenase, putative	0.0078	0.1815	0.229
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.002	0.0256	0.0256
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.009	0.2122	0.2122
Schistosoma mansoni	cpg binding protein	0.0027	0.0444	0.0329
Echinococcus granulosus	dihydropyrimidine dehydrogenase NADP	0.0078	0.1815	0.1815
Trichomonas vaginalis	importin beta-1, putative	0.0022	0.031	0.008
Schistosoma mansoni	importin beta-1	0.0027	0.0447	0.0332
Entamoeba histolytica	hypothetical protein	0.0022	0.031	0.008
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0015	0.0119	0.0119
Echinococcus multilocularis	peregrin	0.0027	0.0455	0.0455
Echinococcus granulosus	snurportin 1	0.0289	0.7457	0.7457

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.392 uM	Inhibition of Plasmodium falciparum DHODH (Phe158 to Ser569) expressed in Escherichia coli BL21 using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay	ChEMBL.	24073986
IC50 (functional)	= 1.513 uM	Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum Dd2 infected in erythrocytes assessed as parasite growth inhibition after 72 hrs by SYBR green 1 dye-based fluorometric analysis	ChEMBL.	24073986
IC50 (binding)	> 50 uM	Inhibition of N-terminal His10-tagged human DHODH (Met30 to Arg396) expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate measured every 30 secs for 6 mins by DCIP dye-based assay	ChEMBL.	24073986

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23	24073986

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: CHEMBL2431518

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 1783634