Detailed information for compound 416645

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1061.19 | Formula: C50H72N14O12
  • H donors: 14 H acceptors: 13 LogP: -1.97 Rotable bonds: 37
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@H]([C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)N)Cc1[nH]cnc1)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)CCCNC(=N)N)Cc1ccc(cc1)O)C
  • InChi: 1S/C50H72N14O12/c1-5-27(4)41(47(73)60-36(22-31-24-55-25-57-31)48(74)64-19-7-9-38(64)45(71)61-37(49(75)76)21-28-10-14-30(51)15-11-28)63-44(70)35(20-29-12-16-32(65)17-13-29)59-46(72)40(26(2)3)62-43(69)34(8-6-18-56-50(53)54)58-42(68)33(52)23-39(66)67/h10-17,24-27,33-38,40-41,65H,5-9,18-23,51-52H2,1-4H3,(H,55,57)(H,58,68)(H,59,72)(H,60,73)(H,61,71)(H,62,69)(H,63,70)(H,66,67)(H,75,76)(H4,53,54,56)/t27-,33+,34+,35+,36+,37+,38+,40+,41+/m1/s1
  • InChiKey: PARSDXJAHBJTLT-PLNBEPJMSA-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
Rattus norvegicus Angiotensin II receptor (AT-1) type-1 Starlite/ChEMBL References
Homo sapiens angiotensin II receptor, type 2 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 multilocularis allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 26.6 %
Echinococcus multilocularis G-protein coupled receptor, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 22.1 %
Schistosoma mansoni peptide (allatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 323 aa 25.7 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 346 aa 18.2 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 25.2 %
Schistosoma mansoni opsin-like receptor Angiotensin II receptor (AT-1) type-1   359 aa 299 aa 25.8 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 292 aa 24.7 %
Onchocerca volvulus E3 ubiquitin-protein ligase rpm-1 homolog Angiotensin II receptor (AT-1) type-1   359 aa 354 aa 20.6 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 308 aa 27.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.4 %
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 365 aa 20.0 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 366 aa 19.7 %
Brugia malayi putative neuropeptide receptor NPR1 Angiotensin II receptor (AT-1) type-1   359 aa 295 aa 27.1 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 386 aa 24.4 %
Echinococcus granulosus allatostatin A receptor Angiotensin II receptor (AT-1) type-1   359 aa 342 aa 27.2 %
Brugia malayi ORL1-like opioid receptor Angiotensin II receptor (AT-1) type-1   359 aa 314 aa 20.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 325 aa 20.9 %
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Loa Loa (eye worm) neuropeptide F receptor Angiotensin II receptor (AT-1) type-1   359 aa 344 aa 23.5 %
Brugia malayi GnHR receptor homolog Angiotensin II receptor (AT-1) type-1   359 aa 357 aa 20.4 %
Echinococcus granulosus growth hormone secretagogue receptor type 1 Angiotensin II receptor (AT-1) type-1   359 aa 343 aa 23.0 %
Loa Loa (eye worm) hypothetical protein Angiotensin II receptor (AT-1) type-1   359 aa 329 aa 24.0 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 24.0 %
Echinococcus granulosus tm gpcr rhodopsin Angiotensin II receptor (AT-1) type-1   359 aa 300 aa 21.0 %
Echinococcus multilocularis neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Angiotensin II receptor (AT-1) type-1   359 aa 363 aa 23.7 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Angiotensin II receptor (AT-1) type-1   359 aa 307 aa 24.1 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 309 aa 18.8 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 355 aa 23.9 %
Echinococcus granulosus neuropeptide receptor Angiotensin II receptor (AT-1) type-1   359 aa 317 aa 24.6 %
Onchocerca volvulus Angiotensin II receptor (AT-1) type-1   359 aa 305 aa 24.9 %
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor Angiotensin II receptor (AT-1) type-1   359 aa 350 aa 23.1 %
Echinococcus granulosus pyroglutamylated rfamide peptide receptor angiotensin II receptor, type 2 363 aa 398 aa 18.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi steroid hormone receptor 0.001 0.0092 0.0935
Schistosoma mansoni RAR-like nuclear receptor 0.001 0.0092 0.0092
Trichomonas vaginalis conserved hypothetical protein 0.0146 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.001 0.0092 0.0092
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0092 0.0935
Giardia lamblia Rrm3p helicase 0.0146 1 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0146 1 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0983 1
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0092 0.0935
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.001 0.0092 0.0935
Loa Loa (eye worm) steroid hormone receptor 0.001 0.0092 0.0935
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0092 0.0935
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.001 0.0092 0.0092
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0092 0.0935
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.001 0.0092 0.0935
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.001 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.001 0.0092 0.0935
Brugia malayi nuclear hormone receptor 0.001 0.0092 0.0935
Echinococcus multilocularis thyroid hormone receptor alpha 0.001 0.0092 0.0092
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.001 0.0092 0.0092
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0092 0.0935
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0146 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0092 0.0935
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.001 0.0092 0.0092
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0146 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0092 0.0935
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.001 0.0092 0.0935
Schistosoma mansoni retinoic acid receptor RXR 0.001 0.0092 0.0092
Echinococcus granulosus retinoic acid receptor rxr beta a 0.001 0.0092 0.0092
Schistosoma mansoni coup transcription factor 0.001 0.0092 0.0092
Schistosoma mansoni nuclear hormone receptor 0.001 0.0092 0.0092
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0146 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0.0092 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.0146 1 0.5
Brugia malayi Cytochrome P450 family protein 0.0022 0.0983 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0092 0.0935
Entamoeba histolytica hypothetical protein, conserved 0.0146 1 0.5
Echinococcus multilocularis FTZ F1 alpha 0.001 0.0092 0.0092
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.001 0.0092 0.0935
Schistosoma mansoni thyroid hormone receptor 0.001 0.0092 0.0092
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.001 0.0092 0.0092
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0092 0.0935
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.001 0.0092 0.0092
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.001 0.0092 0.0092
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0092 0.0935
Schistosoma mansoni steroid hormone receptor ad4bp 0.001 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.001 0.0092 0.0935
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0.0092 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0146 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.001 0.0092 0.0935
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0092 0.0935
Loa Loa (eye worm) hypothetical protein 0.001 0.0092 0.0935
Schistosoma mansoni thyroid hormone receptor 0.001 0.0092 0.0092
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0146 1 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0146 1 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0092 0.0935
Brugia malayi nuclear receptor NHR-88 0.001 0.0092 0.0935
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0092 0.0092
Echinococcus granulosus nuclear receptor 2DBD gamma 0.001 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.001 0.0092 0.0935
Echinococcus multilocularis ecdysone induced protein 78C 0.001 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.001 0.0092 0.0935
Brugia malayi ecdysteroid receptor 0.001 0.0092 0.0935
Schistosoma mansoni Tr4/Tr2 (homologue) 0.001 0.0092 0.0092
Schistosoma mansoni retinoid-x-receptor (RXR) 0.001 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.001 0.0092 0.0935
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.001 0.0092 0.0935
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0092 0.0935
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.001 0.0092 0.0935
Onchocerca volvulus 0.001 0.0092 1
Onchocerca volvulus Bile acid receptor homolog 0.001 0.0092 1
Schistosoma mansoni hypothetical protein 0.0146 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.001 0.0092 0.0092
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.001 0.0092 0.0092
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0092 0.0935
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0092 0.0935
Echinococcus granulosus ecdysone induced protein 78C 0.001 0.0092 0.0092
Loa Loa (eye worm) hypothetical protein 0.001 0.0092 0.0935
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.001 0.0092 0.0935
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.001 0.0092 0.0092
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0146 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.001 0.0092 0.0092
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.001 0.0092 0.0092
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0092 0.0935
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.001 0.0092 0.0092

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.9 nM Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane ChEMBL. 17358051
Ki (binding) = 0.9 nM Displacement of [125I]Ang2 from AT2 receptor in pig uterus myometrial membrane ChEMBL. 17358051
Ki (binding) > 10000 nM Displacement of [125I]Ang2 from AT1 receptor in rat liver membrane ChEMBL. 17358051
Ki (binding) > 10000 nM Displacement of [125I]Ang2 from AT1 receptor in rat liver membrane ChEMBL. 17358051

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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