Detailed information for compound 75629

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.525 | Formula: C25H24N10
  • H donors: 1 H acceptors: 7 LogP: 4.15 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(c1ncnc2c1nc(n2C)C#N)Cc1ccc(cc1)c1ccccc1c1n[nH]nn1
  • InChi: 1S/C25H24N10/c1-3-4-13-35(25-22-24(27-16-28-25)34(2)21(14-26)29-22)15-17-9-11-18(12-10-17)19-7-5-6-8-20(19)23-30-32-33-31-23/h5-12,16H,3-4,13,15H2,1-2H3,(H,30,31,32,33)
  • InChiKey: WFIKXZYSDOKYJD-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
Oryctolagus cuniculus Angiotensin II type 1a (AT-1a) receptor Starlite/ChEMBL No 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 Rhodopsin, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 355 aa 23.9 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 22.8 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 341 aa 23.2 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 399 aa 25.3 %
Echinococcus granulosus allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.1 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 335 aa 23.0 %
Schistosoma mansoni adenoreceptor Angiotensin II type 1a (AT-1a) receptor   359 aa 329 aa 23.7 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 303 aa 25.4 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 346 aa 18.2 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II type 1a (AT-1a) receptor   359 aa 295 aa 27.1 %
Brugia malayi GnHR receptor homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 20.3 %
Schistosoma mansoni opsin-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 299 aa 25.1 %
Brugia malayi ORL1-like opioid receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 333 aa 21.3 %
Loa Loa (eye worm) hypothetical protein Angiotensin II type 1a (AT-1a) receptor   359 aa 308 aa 27.3 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II type 1a (AT-1a) receptor   359 aa 342 aa 22.2 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 348 aa 26.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 325 aa 20.9 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 296 aa 23.0 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.6 %
Echinococcus granulosus neuropeptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 317 aa 24.3 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 313 aa 25.6 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 364 aa 23.1 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II type 1a (AT-1a) receptor   359 aa 307 aa 22.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 314 aa 25.5 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 21.9 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II type 1a (AT-1a) receptor   359 aa 328 aa 20.7 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 356 aa 22.2 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II type 1a (AT-1a) receptor   359 aa 404 aa 19.6 %
Onchocerca volvulus Angiotensin II type 1a (AT-1a) receptor   359 aa 306 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni thyroid hormone receptor 0.0144 0.5615 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2257 1
Schistosoma mansoni hypothetical protein 0.0133 0.5164 0.9197
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.007 0.2493 0.2493
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0248 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0388 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0388 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2257 1
Schistosoma mansoni thyroid hormone receptor 0.0144 0.5615 1
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.007 0.2493 0.4441
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.002 0.0388 0.0691
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.2493 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.2493 1
Onchocerca volvulus 0.0011 0 0.5
Schistosoma mansoni ap endonuclease 0.002 0.0388 0.0691
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.002 0.0388 0.0751
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.007 0.2493 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0388 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.2257 0.4371
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.007 0.2493 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.2257 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0388 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0133 0.5164 0.9197
Echinococcus granulosus transcription factor Dp 1 0.004 0.1253 0.2427
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.007 0.2493 0.4828
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0388 0.0388
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.007 0.2493 0.2493
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2257 0.402
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.007 0.2493 1
Onchocerca volvulus Bile acid receptor homolog 0.0011 0 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.2257 1
Echinococcus multilocularis transcription factor Dp 1 0.004 0.1253 0.2232
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0388 0.5
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0388 0.0388
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2257 0.402
Echinococcus multilocularis thyroid hormone receptor alpha 0.0144 0.5615 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0388 0.5
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0133 0.5164 1
Schistosoma mansoni ap endonuclease 0.002 0.0388 0.0691
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.2257 0.402
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.2257 0.8879
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.007 0.2493 0.4441
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0388 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2257 1

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 7.14 pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings ChEMBL. No reference
pA2 (binding) = 7.14 pA2 value determined in vitro against angiotensin II receptor, type 1 using rabbit aortic rings ChEMBL. No reference

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

No literature references available for this target.

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