Detailed information for compound 66930

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 492.486 | Formula: C27H20N6O4
  • H donors: 2 H acceptors: 6 LogP: 3.17 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)OCc1ccc2c(n1)cccc2)Nc1cccc2c1OC(CC2=O)c1nnn[nH]1
  • InChi: 1S/C27H20N6O4/c34-23-14-24(26-30-32-33-31-26)37-25-20(23)5-3-7-22(25)29-27(35)17-9-12-19(13-10-17)36-15-18-11-8-16-4-1-2-6-21(16)28-18/h1-13,24H,14-15H2,(H,29,35)(H,30,31,32,33)
  • InChiKey: VLYANKLUCCYJRH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Cysteinyl leukotriene receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 330 aa 23.6 %
Brugia malayi GnHR receptor homolog Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.2 %
Echinococcus multilocularis neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 300 aa 24.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Cysteinyl leukotriene receptor 1   340 aa 307 aa 25.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 25.2 %
Loa Loa (eye worm) neuropeptide F receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 23.0 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 311 aa 19.3 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 280 aa 26.8 %
Echinococcus granulosus tachykinin peptides receptor 99D Cysteinyl leukotriene receptor 1   340 aa 309 aa 22.3 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 304 aa 22.0 %
Echinococcus granulosus neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 299 aa 24.1 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 317 aa 19.9 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 298 aa 21.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Cysteinyl leukotriene receptor 1   340 aa 309 aa 26.5 %
Echinococcus multilocularis allatostatin A receptor Cysteinyl leukotriene receptor 1   340 aa 318 aa 23.6 %
Schistosoma mansoni neuropeptide receptor Cysteinyl leukotriene receptor 1   340 aa 302 aa 23.8 %
Onchocerca volvulus Programmed cell death protein 5 homolog Cysteinyl leukotriene receptor 1   340 aa 286 aa 23.8 %
Onchocerca volvulus Cysteinyl leukotriene receptor 1   340 aa 303 aa 21.1 %
Schistosoma mansoni neuropeptide F-like receptor Cysteinyl leukotriene receptor 1   340 aa 279 aa 21.1 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Cysteinyl leukotriene receptor 1   340 aa 313 aa 21.4 %
Schistosoma mansoni opsin-like receptor Cysteinyl leukotriene receptor 1   340 aa 324 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0257 0.4499 1
Echinococcus granulosus sterol regulatory element binding protein 0.0225 0.3904 0.3904
Schistosoma mansoni patched 1 0.0225 0.3904 0.3904
Toxoplasma gondii transporter, major facilitator family protein 0.0028 0.0168 0.0678
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0107 0.166 1
Onchocerca volvulus Putative organic anion transporter 0.0028 0.0168 0.1015
Echinococcus granulosus organic anion transporting polypeptide 30B 0.0028 0.0168 0.0168
Onchocerca volvulus 0.0028 0.0168 0.1015
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0548 1 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0548 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.015 0.2484 0.5
Brugia malayi hypothetical protein 0.0028 0.0168 0.0168
Echinococcus multilocularis organic anion transporting polypeptide 30B 0.0028 0.0168 0.0168
Chlamydia trachomatis dihydrofolate reductase 0.0044 0.0462 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0225 0.3904 0.8473
Schistosoma mansoni organic anion transporter 0.0028 0.0168 0.0168
Echinococcus multilocularis protein dispatched 1 0.0225 0.3904 0.3904
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.015 0.2484 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0548 1 1
Echinococcus granulosus Protein patched homolog 1 0.0225 0.3904 0.3904
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0257 0.4499 0.5
Trypanosoma brucei squalene monooxygenase, putative 0.0167 0.2807 0.0429
Echinococcus multilocularis thymidylate synthase 0.0107 0.166 0.166
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0213 0.3665 0.3665
Brugia malayi thymidylate synthase 0.0107 0.166 0.166
Brugia malayi sodium-independent organic anion transporter family protein 0.0028 0.0168 0.0168
Echinococcus multilocularis dihydrofolate reductase 0.0044 0.0462 0.0462
Loa Loa (eye worm) hypothetical protein 0.0028 0.0168 0.0168
Onchocerca volvulus 0.0028 0.0168 0.1015
Schistosoma mansoni organic anion transporter 0.0028 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0225 0.3904 0.3904
Loa Loa (eye worm) thymidylate synthase 0.0107 0.166 0.166
Onchocerca volvulus Putative organic anion transporter 0.0028 0.0168 0.1015
Loa Loa (eye worm) hypothetical protein 0.0028 0.0168 0.0168
Leishmania major squalene monooxygenase-like protein 0.0167 0.2807 0.0429
Echinococcus granulosus Niemann Pick C1 protein 0.0225 0.3904 0.3904
Echinococcus multilocularis Niemann Pick C1 protein 0.0225 0.3904 0.3904
Loa Loa (eye worm) sodium-independent organic anion transporter 0.0028 0.0168 0.0168
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0548 1 1
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0213 0.3665 0.157
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0257 0.4499 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0225 0.3904 0.3904
Echinococcus multilocularis protein patched 0.0225 0.3904 0.3904
Echinococcus granulosus dihydrofolate reductase 0.0044 0.0462 0.0462
Loa Loa (eye worm) hypothetical protein 0.0028 0.0168 0.0168
Brugia malayi hypothetical protein 0.0051 0.06 0.06
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0548 1 1
Onchocerca volvulus 0.0028 0.0168 0.1015
Brugia malayi Dihydrofolate reductase 0.0044 0.0462 0.0462
Brugia malayi dihydrofolate reductase family protein 0.0044 0.0462 0.0462
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0225 0.3904 0.3904
Onchocerca volvulus Putative organic anion transporter 0.0028 0.0168 0.1015
Loa Loa (eye worm) hypothetical protein 0.0548 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.015 0.2484 0.2356
Onchocerca volvulus 0.0107 0.166 1
Mycobacterium tuberculosis Hypothetical protein 0.0051 0.06 0.1148
Loa Loa (eye worm) hypothetical protein 0.0028 0.0168 0.0168
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0225 0.3904 0.3904
Schistosoma mansoni dihydrofolate reductase 0.0044 0.0462 0.0462
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.015 0.2484 1
Loa Loa (eye worm) dihydrofolate reductase 0.0044 0.0462 0.0462
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0548 1 1
Brugia malayi hypothetical protein 0.0028 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0028 0.0168 0.0168
Brugia malayi CHE-14 protein 0.0225 0.3904 0.3904
Trypanosoma cruzi squalene monooxygenase, putative 0.0167 0.2807 0.2683
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0107 0.166 0.166
Brugia malayi sodium-independent organic anion transporter family protein 0.0028 0.0168 0.0168
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0051 0.06 0.0438
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0548 1 1
Echinococcus granulosus sodium channel protein 0.0213 0.3665 0.3665
Brugia malayi sodium-independent organic anion transporter family protein 0.0028 0.0168 0.0168
Echinococcus multilocularis Solute carrier organic anion transporter family 0.0028 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0028 0.0168 0.0168
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0107 0.166 1
Onchocerca volvulus 0.0028 0.0168 0.1015
Echinococcus multilocularis sodium channel protein 0.0213 0.3665 0.3665
Brugia malayi prostaglandin transporter 0.0028 0.0168 0.0168
Loa Loa (eye worm) hypothetical protein 0.0028 0.0168 0.0168
Onchocerca volvulus 0.0028 0.0168 0.1015
Mycobacterium ulcerans thymidylate synthase 0.0107 0.166 0.1256
Echinococcus granulosus Solute carrier organic anion transporter family 0.0028 0.0168 0.0168
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0257 0.4499 1
Echinococcus granulosus thymidylate synthase 0.0107 0.166 0.166
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0548 1 1
Trypanosoma cruzi squalene monooxygenase, putative 0.0167 0.2807 0.2683

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1.1 nm Binding affinity against LTD4 receptor in guinea pig lung membranes. ChEMBL. 1851845
Ki (binding) = 1.1 nm Binding affinity against LTD4 receptor in guinea pig lung membranes. ChEMBL. 1851845

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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