Detailed information for compound 340698

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 431.532 | Formula: C28H25N5
  • H donors: 2 H acceptors: 3 LogP: 4.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H](Cc1ccccc1)CNc1nnc(c(c1)c1ccncc1)c1cccc2c1cccc2
  • InChi: 1S/C28H25N5/c29-23(17-20-7-2-1-3-8-20)19-31-27-18-26(22-13-15-30-16-14-22)28(33-32-27)25-12-6-10-21-9-4-5-11-24(21)25/h1-16,18,23H,17,19,29H2,(H,31,32)/t23-/m0/s1
  • InChiKey: GRGBIILCNWAXOF-QHCPKHFHSA-N  

Network

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Synonyms

No synonyms found for this compound

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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0542 0 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.1387 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0542 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0542 0 0.5
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1387 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0542 0 0.5
Leishmania major dihydroorotate dehydrogenase 0.1387 1 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.1387 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1387 1 0.5
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1387 1 0.5
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1387 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0542 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0542 0 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1387 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0542 0 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0542 0 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0542 0 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1387 1 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1387 1 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0542 0 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1387 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1387 1 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1387 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1387 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0542 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 50.1 nM Inhibitory concentration of the compound against TNF-alpha production in THP-1 cells ChEMBL. 15837335
IC50 (functional) = 50.1 nM Inhibitory concentration of the compound against TNF-alpha production in THP-1 cells ChEMBL. 15837335
IC50 (functional) = 165 nM Inhibitory concentration of the compound against LPS-induced release of TNF-alpha in human whole blood ChEMBL. 15837335
IC50 (functional) = 165 nM Inhibitory concentration of the compound against LPS-induced release of TNF-alpha in human whole blood ChEMBL. 15837335
IC50 (functional) = 454 nM Inhibitory concentration of the compound against LPS-induced release of IL-1 beta in human whole blood ChEMBL. 15837335
IC50 (functional) = 454 nM Inhibitory concentration of the compound against LPS-induced release of IL-1 beta in human whole blood ChEMBL. 15837335
Ki (binding) = 7 nM Inhibitory activity against mitogen-activated protein kinase p38 ChEMBL. 15837335
Ki (binding) = 735 nM Inhibitory activity against c-Jun N-terminal kinase 3 (JNK3) ChEMBL. 15837335

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15837335

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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