Detailed information for compound 225144

Basic information

Technical information
  • TDR Targets ID: 225144
  • Name: 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phe nyl]methoxy]quinoline-7-carbonitrile
  • MW: 432.477 | Formula: C26H20N6O
  • H donors: 1 H acceptors: 5 LogP: 5.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(OCc2ccc(cc2)c2ccccc2c2n[nH]nn2)c2c(n1)cc(cc2)C#N
  • InChi: 1S/C26H20N6O/c1-2-20-14-25(23-12-9-18(15-27)13-24(23)28-20)33-16-17-7-10-19(11-8-17)21-5-3-4-6-22(21)26-29-31-32-30-26/h3-14H,2,16H2,1H3,(H,29,30,31,32)
  • InChiKey: HXMUQMOPAYNISW-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]-7-quinolinecarbonitrile
  • 2-ethyl-4-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methoxy]quinoline-7-carbonitrile
  • 2-ethyl-4-[4-[2-(2H-tetrazol-5-yl)phenyl]benzyl]oxy-quinoline-7-carbonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Type-1 angiotensin II receptor 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Type-1 angiotensin II receptor   359 aa 311 aa 23.8 %
Schistosoma japonicum Rhodopsin, putative Type-1 angiotensin II receptor   359 aa 327 aa 23.5 %
Echinococcus multilocularis peptide (allatostatin:somatostatin) Type-1 angiotensin II receptor   359 aa 305 aa 23.9 %
Echinococcus granulosus tm gpcr rhodopsin Type-1 angiotensin II receptor   359 aa 303 aa 21.8 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Type-1 angiotensin II receptor   359 aa 405 aa 19.0 %
Echinococcus multilocularis allatostatin A receptor Type-1 angiotensin II receptor   359 aa 348 aa 25.3 %
Schistosoma mansoni opsin-like receptor Type-1 angiotensin II receptor   359 aa 299 aa 25.4 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Type-1 angiotensin II receptor   359 aa 404 aa 19.3 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 320 aa 19.1 %
Brugia malayi ORL1-like opioid receptor Type-1 angiotensin II receptor   359 aa 314 aa 19.7 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Type-1 angiotensin II receptor   359 aa 342 aa 22.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Type-1 angiotensin II receptor   359 aa 333 aa 21.9 %
Echinococcus granulosus neuropeptide receptor Type-1 angiotensin II receptor   359 aa 317 aa 24.9 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 349 aa 23.2 %
Echinococcus multilocularis G-protein coupled receptor, putative Type-1 angiotensin II receptor   359 aa 307 aa 21.8 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Type-1 angiotensin II receptor   359 aa 303 aa 21.8 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 291 aa 20.6 %
Loa Loa (eye worm) hypothetical protein Type-1 angiotensin II receptor   359 aa 335 aa 22.4 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 293 aa 25.3 %
Brugia malayi GnHR receptor homolog Type-1 angiotensin II receptor   359 aa 364 aa 20.6 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 391 aa 25.6 %
Loa Loa (eye worm) hypothetical protein Type-1 angiotensin II receptor   359 aa 309 aa 20.7 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Type-1 angiotensin II receptor   359 aa 363 aa 22.3 %
Loa Loa (eye worm) neuropeptide F receptor Type-1 angiotensin II receptor   359 aa 356 aa 22.5 %
Schistosoma mansoni adenoreceptor Type-1 angiotensin II receptor   359 aa 329 aa 22.8 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 303 aa 24.4 %
Brugia malayi putative neuropeptide receptor NPR1 Type-1 angiotensin II receptor   359 aa 313 aa 26.2 %
Loa Loa (eye worm) hypothetical protein Type-1 angiotensin II receptor   359 aa 308 aa 26.9 %
Echinococcus granulosus allatostatin A receptor Type-1 angiotensin II receptor   359 aa 348 aa 25.3 %
Echinococcus multilocularis neuropeptide receptor Type-1 angiotensin II receptor   359 aa 317 aa 25.2 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 349 aa 23.2 %
Onchocerca volvulus Type-1 angiotensin II receptor   359 aa 313 aa 25.6 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Type-1 angiotensin II receptor   359 aa 346 aa 18.5 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Type-1 angiotensin II receptor   359 aa 328 aa 20.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Type-1 angiotensin II receptor   359 aa 314 aa 25.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0083 1 1
Echinococcus multilocularis aldo keto reductase 0.0063 0.6101 0.4773
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0063 0.6101 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Trypanosoma brucei prostaglandin f synthase 0.0063 0.6101 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.6101 0.4773
Brugia malayi Dihydrofolate reductase 0.0083 1 1
Schistosoma mansoni dihydrofolate reductase 0.0083 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0083 1 1
Leishmania major prostaglandin f synthase, putative 0.0063 0.6101 1
Trypanosoma brucei aldo-keto reductase, putative 0.0063 0.6101 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0063 0.6101 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Chlamydia trachomatis dihydrofolate reductase 0.0083 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Echinococcus granulosus aldo keto reductase 0.0063 0.6101 0.4773
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0063 0.6101 0.5
Echinococcus granulosus dihydrofolate reductase 0.0083 1 1
Onchocerca volvulus 0.0063 0.6101 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Onchocerca volvulus 0.0063 0.6101 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0063 0.6101 1
Leishmania major aldo-keto reductase-like protein 0.0063 0.6101 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0063 0.6101 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Onchocerca volvulus 0.0063 0.6101 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Echinococcus multilocularis aldo keto reductase 0.0063 0.6101 0.4773
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Giardia lamblia Aldose reductase 0.0063 0.6101 0.5
Echinococcus granulosus hypothetical protein 0.0063 0.6101 0.4773
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0063 0.6101 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Echinococcus multilocularis aldo keto reductase 0.0063 0.6101 0.4773
Entamoeba histolytica aldose reductase, putative 0.0063 0.6101 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Entamoeba histolytica aldose reductase, putative 0.0063 0.6101 0.5
Entamoeba histolytica aldose reductase, putative 0.0063 0.6101 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.6101 0.4773
Trichomonas vaginalis aldo/keto reductase, putative 0.0063 0.6101 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Toxoplasma gondii aldose reductase, putative 0.0063 0.6101 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0083 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.6101 0.4773
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.6101 0.4773
Echinococcus multilocularis dihydrofolate reductase 0.0083 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.6101 0.4773
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.6101 0.4773
Echinococcus granulosus aldo keto reductase 0.0063 0.6101 0.4773
Onchocerca volvulus 0.0063 0.6101 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0032 0 0.5
Echinococcus multilocularis aldo keto reductase 0.0063 0.6101 0.4773
Echinococcus granulosus aldo keto reductase 0.0063 0.6101 0.4773
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.6101 0.4773
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0032 0 0.5
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0063 0.6101 0.4773
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Onchocerca volvulus 0.0063 0.6101 0.5
Giardia lamblia Aldose reductase 0.0063 0.6101 0.5
Onchocerca volvulus 0.0063 0.6101 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.6101 0.4773
Loa Loa (eye worm) dihydrofolate reductase 0.0083 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.6101 0.4773
Trypanosoma cruzi aldo-keto reductase 0.0063 0.6101 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0063 0.6101 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.6101 0.4773
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.6101 0.5
Trypanosoma cruzi aldo/keto reductase, putative 0.0063 0.6101 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 5 mg kg-1 Intravenous administration of the compound to conscious rats for inhibition of pressor response induced by infusion of AII (angiotensin-II). ChEMBL. 1433210
ED50 (functional) > 5 mg kg-1 Intravenous administration of the compound to conscious rats for inhibition of pressor response induced by infusion of AII (angiotensin-II). ChEMBL. 1433210
IC50 (binding) = 0.46 uM In vitro inhibition of the specific binding of [125I]-angiotensin II to a guinea pig adrenal membrane preparation ChEMBL. 1433210
IC50 (binding) = 0.46 uM In vitro inhibition of the specific binding of [125I]-angiotensin II to a guinea pig adrenal membrane preparation ChEMBL. 1433210

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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