Detailed information for compound 2097013

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.537 | Formula: C30H25N3O4
  • H donors: 3 H acceptors: 4 LogP: 5.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccccc1COc1ccc(cc1)c1ccc(cc1)c1[nH]c2c(n1)c(cc(c2)C)C(=O)O
  • InChi: 1S/C30H25N3O4/c1-18-15-25(30(35)36)28-27(16-18)32-29(33-28)22-9-7-20(8-10-22)21-11-13-24(14-12-21)37-17-23-5-3-4-6-26(23)31-19(2)34/h3-16H,17H2,1-2H3,(H,31,34)(H,32,33)(H,35,36)
  • InChiKey: HYHVMKYFYKNGPR-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dihydroorotate dehydrogenase (quinone) Starlite/ChEMBL References
Homo sapiens poly (ADP-ribose) polymerase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Leishmania mexicana dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma congolense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Plasmodium berghei 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
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_127289 All targets in OG5_127289
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Babesia bovis dihydroorotate dehydrogenase Get druggable targets OG5_127289 All targets in OG5_127289
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 2-A, putative Get druggable targets OG5_128423 All targets in OG5_128423
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma cruzi 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
Entamoeba histolytica poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Leishmania donovani 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
Schistosoma japonicum ko:K00774 NAD ADP-ribosyltransferase [EC2.4.2.30], putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum ko:K00226 dihydroorotate oxidase [EC1.3.3.1], putative Get druggable targets OG5_127289 All targets in OG5_127289
Echinococcus granulosus poly adp ribose polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly ADP ribose polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase 1 Get druggable targets OG5_128423 All targets in OG5_128423
Plasmodium falciparum 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
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 Get druggable targets OG5_127289 All targets in OG5_127289
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) Get druggable targets OG5_127289 All targets in OG5_127289
Echinococcus granulosus poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Plasmodium knowlesi dihydroorotate dehydrogenase, putative Get druggable targets OG5_127289 All targets in OG5_127289
Loa Loa (eye worm) poly(ADP-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma brucei gambiense poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (adp ribose) polymerase 2 Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma mansoni poly [ADP-ribose] polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Brugia malayi WGR domain containing protein Get druggable targets OG5_128423 All targets in OG5_128423
Trypanosoma congolense dihydroorotate dehydrogenase, putative 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
Schistosoma japonicum Poly [ADP-ribose] polymerase 2, putative Get druggable targets OG5_128423 All targets in OG5_128423
Leishmania braziliensis dihydroorotate dehydrogenase 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
Leishmania infantum dihydroorotate dehydrogenase;with=GeneDB:LmjF16.0530 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Echinococcus multilocularis poly (ADP ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
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
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD Get druggable targets OG5_127289 All targets in OG5_127289
Neospora caninum hypothetical protein Get druggable targets OG5_128423 All targets in OG5_128423
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative Get druggable targets OG5_127289 All targets in OG5_127289
Trypanosoma brucei poly(adp-ribose) polymerase Get druggable targets OG5_128423 All targets in OG5_128423
Leishmania major dihydroorotate dehydrogenase 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
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative Get druggable targets OG5_128423 All targets in OG5_128423
Schistosoma japonicum Poly [ADP-ribose] polymerase 1, putative Get druggable targets OG5_128423 All targets in OG5_128423
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP dihydroorotate dehydrogenase (quinone) 395 aa 361 aa 24.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.02 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.02 1 0.5
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.2835 0.1412
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0174 0.8185 0.7744
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.1657 0.2024
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0095 0.2835 0.1412
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.1657 0.5
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.0174 0.8185 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.02 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.1657 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.1657 0.5
Brugia malayi WGR domain containing protein 0.0095 0.2835 0.1412
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0095 0.2835 0.423
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.1657 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.02 1 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0095 0.2835 0.1094
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0078 0.1657 0.2024
Echinococcus granulosus poly adp ribose polymerase 2 0.0095 0.2835 0.3464
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0078 0.1657 0.5
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0095 0.2835 0.1805
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.02 1 0.5
Brugia malayi WGR domain containing protein 0.0174 0.8185 0.7825
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.02 1 1
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.02 1 0.5
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.02 1 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.02 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.02 1 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.535 1
Echinococcus granulosus poly ADP ribose polymerase 1 0.0174 0.8185 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0078 0.1657 0.5
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.0174 0.8185 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.02 1 1
Leishmania major dihydroorotate dehydrogenase 0.02 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 uM Inhibition of DHODH (unknown origin) using L-DHO, DUQ, DCIP as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by multilabel plate reader analysis ChEMBL. 26088338
IC50 (binding) = 10.63 uM Inhibition of PARP-1 (unknown origin) assessed as incorporation of biotinylated poly (ADP-ribose) onto histone protein after 60 mins by TACS-Sapphire substarte-based colorimetric analysis ChEMBL. 26088338

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

Bibliographic References

1 literature reference was collected for this gene.

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