Detailed information for compound 1839867

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 472.537 | Formula: C30H24N4O2
  • H donors: 0 H acceptors: 3 LogP: 5.69 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)c1ccc(cc1)Cn1cnc2c1cc(cc2)c1nc2c(n1C)cccc2
  • InChi: 1S/C30H24N4O2/c1-33-27-6-4-3-5-26(27)32-29(33)24-15-16-25-28(17-24)34(19-31-25)18-20-7-9-21(10-8-20)22-11-13-23(14-12-22)30(35)36-2/h3-17,19H,18H2,1-2H3
  • InChiKey: PTNUFXQJJJFGPY-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
Rattus norvegicus Type-1A angiotensin II 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
Echinococcus multilocularis neuropeptide receptor Type-1A angiotensin II receptor   359 aa 316 aa 25.3 %
Schistosoma mansoni opsin-like receptor Type-1A angiotensin II receptor   359 aa 299 aa 25.1 %
Loa Loa (eye worm) hypothetical protein Type-1A angiotensin II receptor   359 aa 330 aa 26.7 %
Brugia malayi GnHR receptor homolog Type-1A angiotensin II receptor   359 aa 364 aa 20.9 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Type-1A angiotensin II receptor   359 aa 346 aa 18.2 %
Brugia malayi ORL1-like opioid receptor Type-1A angiotensin II receptor   359 aa 314 aa 20.1 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Type-1A angiotensin II receptor   359 aa 336 aa 22.3 %
Echinococcus multilocularis G-protein coupled receptor, putative Type-1A angiotensin II receptor   359 aa 308 aa 22.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Type-1A angiotensin II receptor   359 aa 334 aa 23.7 %
Brugia malayi putative neuropeptide receptor NPR1 Type-1A angiotensin II receptor   359 aa 295 aa 27.5 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 395 aa 23.0 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 312 aa 19.2 %
Echinococcus granulosus neuropeptide receptor Type-1A angiotensin II receptor   359 aa 316 aa 25.0 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 386 aa 24.9 %
Schistosoma mansoni adenoreceptor Type-1A angiotensin II receptor   359 aa 329 aa 24.0 %
Loa Loa (eye worm) hypothetical protein Type-1A angiotensin II receptor   359 aa 335 aa 23.3 %
Echinococcus granulosus allatostatin A receptor Type-1A angiotensin II receptor   359 aa 348 aa 25.9 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Type-1A angiotensin II receptor   359 aa 406 aa 20.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Type-1A angiotensin II receptor   359 aa 314 aa 26.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Type-1A angiotensin II receptor   359 aa 407 aa 19.4 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Type-1A angiotensin II receptor   359 aa 351 aa 21.9 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 314 aa 25.8 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Type-1A angiotensin II receptor   359 aa 352 aa 20.5 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Type-1A angiotensin II receptor   359 aa 351 aa 21.9 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 294 aa 23.8 %
Loa Loa (eye worm) neuropeptide F receptor Type-1A angiotensin II receptor   359 aa 356 aa 24.2 %
Echinococcus granulosus tm gpcr rhodopsin Type-1A angiotensin II receptor   359 aa 303 aa 22.4 %
Echinococcus granulosus thyrotropin releasing hormone receptor Type-1A angiotensin II receptor   359 aa 337 aa 24.0 %
Onchocerca volvulus Type-1A angiotensin II receptor   359 aa 303 aa 25.1 %
Schistosoma japonicum Rhodopsin, putative Type-1A angiotensin II receptor   359 aa 327 aa 24.2 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Type-1A angiotensin II receptor   359 aa 303 aa 22.4 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Type-1A angiotensin II receptor   359 aa 311 aa 23.5 %
Echinococcus multilocularis allatostatin A receptor Type-1A angiotensin II receptor   359 aa 348 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0073 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0073 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0073 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0073 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0073 1 1
Schistosoma mansoni thyroid hormone receptor 0.0073 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0073 1 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0073 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Brugia malayi nuclear hormone receptor 0.0073 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0073 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0073 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0073 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0073 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0073 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0073 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0073 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0073 1 1
Schistosoma mansoni thyroid hormone receptor 0.0073 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0073 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0073 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0073 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0073 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0073 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0073 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0073 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0073 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0073 1 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0073 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0073 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0073 1 1
Onchocerca volvulus 0.0073 1 0.5
Schistosoma mansoni nuclear hormone receptor 0.0073 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0073 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0073 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0073 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0073 1 1
Brugia malayi nuclear receptor NHR-88 0.0073 1 1
Echinococcus granulosus FTZ F1 alpha 0.0073 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0073 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0073 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0073 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0073 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0073 1 1
Brugia malayi steroid hormone receptor 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0073 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0073 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0073 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Schistosoma mansoni coup transcription factor 0.0073 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0073 1 1
Loa Loa (eye worm) hypothetical protein 0.0073 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0073 1 1

Activities

Activity type Activity value Assay description Source Reference
%max (binding) = 3.6 % Agonist activity at Homo sapiens (human) PPARgamma LBD expressed in African green monkey CV-1 cells co-expressing GAL4 assessed as beta-galactosidase activity at 10 uM after 24 hr by luciferase reporter gene assay relative to rosiglitazone ChEMBL. No reference
Inhibition (binding) = 40 % Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes at 10 uM after 2 hr ChEMBL. No reference
Ki (binding) > 10000 nM Displacement of [125I]-SI-Ang-2 from AT1 receptor in Rattus norvegicus Sprague-Dawley (rat) liver membranes after 2 hr 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

Bibliographic References

No literature references available for this target.

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