Detailed information for compound 183122

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.57 | Formula: C30H29N3O3
  • H donors: 1 H acceptors: 4 LogP: 4.58 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@@H]1Cc2n(CCCc3ccccc3)cnc2CN1C(=O)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C30H29N3O3/c34-29(28(23-14-6-2-7-15-23)24-16-8-3-9-17-24)33-20-25-26(19-27(33)30(35)36)32(21-31-25)18-10-13-22-11-4-1-5-12-22/h1-9,11-12,14-17,21,27-28H,10,13,18-20H2,(H,35,36)/t27-/m0/s1
  • InChiKey: BCWOVFVJCYQPCS-MHZLTWQESA-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 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
Onchocerca volvulus Angiotensin II receptor   359 aa 312 aa 19.2 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor   359 aa 406 aa 20.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor   359 aa 314 aa 26.1 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 330 aa 26.7 %
Echinococcus multilocularis allatostatin A receptor Angiotensin II receptor   359 aa 348 aa 25.9 %
Onchocerca volvulus Angiotensin II receptor   359 aa 303 aa 25.1 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor   359 aa 311 aa 23.5 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor   359 aa 336 aa 22.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor   359 aa 334 aa 23.7 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor   359 aa 356 aa 24.2 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor   359 aa 295 aa 27.5 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor   359 aa 299 aa 25.1 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor   359 aa 346 aa 18.2 %
Onchocerca volvulus Angiotensin II receptor   359 aa 386 aa 24.9 %
Onchocerca volvulus Angiotensin II receptor   359 aa 395 aa 23.0 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor   359 aa 407 aa 19.4 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor   359 aa 335 aa 23.3 %
Onchocerca volvulus Angiotensin II receptor   359 aa 294 aa 23.8 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor   359 aa 308 aa 22.4 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor   359 aa 351 aa 21.9 %
Schistosoma mansoni adenoreceptor Angiotensin II receptor   359 aa 329 aa 24.0 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor   359 aa 316 aa 25.0 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor   359 aa 352 aa 20.5 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor   359 aa 337 aa 24.0 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor   359 aa 303 aa 22.4 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor   359 aa 314 aa 20.1 %
Onchocerca volvulus Angiotensin II receptor   359 aa 314 aa 25.8 %
Schistosoma japonicum Rhodopsin, putative Angiotensin II receptor   359 aa 327 aa 24.2 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor   359 aa 303 aa 22.4 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor   359 aa 364 aa 20.9 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor   359 aa 348 aa 25.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0094 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0094 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0094 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0094 1 1
Schistosoma mansoni aldo-keto reductase 0.0094 1 1
Echinococcus multilocularis aldehyde reductase 0.0067 0.5922 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0094 1 1
Entamoeba histolytica aldose reductase, putative 0.0094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0094 1 1
Onchocerca volvulus 0.0094 1 1
Loa Loa (eye worm) oxidoreductase 0.0094 1 1
Echinococcus granulosus aldehyde reductase 0.0067 0.5922 0.5922
Schistosoma mansoni aldo-keto reductase 0.0094 1 1
Echinococcus multilocularis aldo keto reductase 0.0094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0094 1 1
Entamoeba histolytica aldose reductase, putative 0.0094 1 1
Giardia lamblia Aldose reductase 0.0094 1 0.5
Toxoplasma gondii aldose reductase, putative 0.0094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Echinococcus granulosus aldo keto reductase 0.0094 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0094 1 1
Schistosoma mansoni pol-related 0.0094 1 1
Entamoeba histolytica aldose reductase, putative 0.0094 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0094 1 1
Giardia lamblia Aldose reductase 0.0094 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Echinococcus granulosus aldo keto reductase 0.0094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0094 1 1
Loa Loa (eye worm) oxidoreductase 0.0094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0094 1 1
Loa Loa (eye worm) oxidoreductase 0.0094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0094 1 1
Leishmania major aldo-keto reductase-like protein 0.0094 1 1
Echinococcus granulosus aldo keto reductase 0.0094 1 1
Mycobacterium ulcerans oxidoreductase 0.0094 1 1
Onchocerca volvulus 0.0094 1 1
Plasmodium vivax aldehyde reductase, putative 0.0027 0 0.5
Echinococcus multilocularis aldo keto reductase 0.0094 1 1
Loa Loa (eye worm) hypothetical protein 0.0094 1 1
Echinococcus multilocularis aldo keto reductase 0.0094 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0094 1 1
Onchocerca volvulus 0.0094 1 1
Trypanosoma brucei prostaglandin f synthase 0.0094 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Onchocerca volvulus 0.0094 1 1
Onchocerca volvulus 0.0094 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Onchocerca volvulus 0.0094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0094 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0094 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0067 0.5922 0.5922
Trypanosoma cruzi aldo-keto reductase 0.0094 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0094 1 1
Echinococcus multilocularis aldo keto reductase 0.0094 1 1
Leishmania major prostaglandin f synthase, putative 0.0094 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0027 0 0.5
Echinococcus granulosus hypothetical protein 0.0094 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0094 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0027 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Loa Loa (eye worm) oxidoreductase 0.0094 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0094 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0027 0 0.5
Trichomonas vaginalis aldo-keto reductase, putative 0.0094 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0094 1 1
Loa Loa (eye worm) oxidoreductase 0.0094 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.4 uM Binding affinity for rat brain Angiotensin II receptor ChEMBL. 1956044
IC50 (binding) = 0.4 uM Binding affinity for rat brain Angiotensin II receptor ChEMBL. 1956044
IC50 (binding) = 0.7 uM Binding affinity against Angiotensin II receptor, from rat adrenal gland ChEMBL. 1956044
IC50 (binding) = 0.7 uM Binding affinity against Angiotensin II receptor, from rat adrenal gland ChEMBL. 1956044

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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