Detailed information for compound 1836634

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1458.74 | Formula: C68H115N17O18
  • H donors: 19 H acceptors: 18 LogP: -1.45 Rotable bonds: 57
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](O)C)C(C)C)Cc1ccccc1)CO)NC(=O)CNC(=O)C(C(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CC(C)C)CCCNC(=N)N)C
  • InChi: 1S/C68H115N17O18/c1-33(2)27-41(69)55(91)78-44(28-34(3)4)65(101)85-26-20-24-47(85)60(96)76-42(23-19-25-72-67(70)71)56(92)80-49(35(5)6)61(97)74-38(11)54(90)84-53(68(13,14)15)64(100)73-30-48(89)75-45(31-86)58(94)79-46(32-87)59(95)77-43(29-40-21-17-16-18-22-40)57(93)81-50(36(7)8)62(98)83-52(39(12)88)63(99)82-51(37(9)10)66(102)103/h16-18,21-22,33-39,41-47,49-53,86-88H,19-20,23-32,69H2,1-15H3,(H,73,100)(H,74,97)(H,75,89)(H,76,96)(H,77,95)(H,78,91)(H,79,94)(H,80,92)(H,81,93)(H,82,99)(H,83,98)(H,84,90)(H,102,103)(H4,70,71,72)/t38-,39+,41-,42-,43-,44-,45-,46-,47-,49-,50-,51-,52-,53?/m0/s1
  • InChiKey: VVPJXRAJAVTBDD-KAFGYURHSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis microtubule associated protein 2 0.078 0.3621 1
Loa Loa (eye worm) steroid hormone receptor 0.1516 0.9556 0.9556
Echinococcus granulosus thyroid hormone receptor alpha 0.1109 0.627 1
Loa Loa (eye worm) hypothetical protein 0.0407 0.0608 0.0608
Brugia malayi photoreceptor-specific nuclear receptor 0.0739 0.3286 0.3286
Loa Loa (eye worm) hypothetical protein 0.0739 0.3286 0.3286
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0739 0.3286 0.5241
Loa Loa (eye worm) hypothetical protein 0.0739 0.3286 0.3286
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0739 0.3286 0.3286
Schistosoma mansoni thyroid hormone receptor 0.0739 0.3286 0.9075
Brugia malayi hypothetical protein 0.0407 0.0608 0.0608
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0739 0.3286 0.3286
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0739 0.3286 0.3286
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0739 0.3286 0.3286
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0739 0.3286 0.5241
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0739 0.3286 0.3286
Echinococcus granulosus FTZ F1 alpha 0.0739 0.3286 0.5241
Loa Loa (eye worm) hypothetical protein 0.0407 0.0608 0.0608
Brugia malayi nuclear hormone receptor 0.0739 0.3286 0.3286
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0407 0.0608 0.168
Loa Loa (eye worm) hypothetical protein 0.0739 0.3286 0.3286
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0739 0.3286 0.3286
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0739 0.3286 0.5241
Loa Loa (eye worm) hypothetical protein 0.0739 0.3286 0.3286
Echinococcus multilocularis FTZ F1 alpha 0.0739 0.3286 0.9075
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0739 0.3286 0.9075
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0739 0.3286 0.9075
Brugia malayi steroid hormone receptor 0.1516 0.9556 0.9556
Schistosoma mansoni nuclear hormone receptor 0.0739 0.3286 0.9075
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0739 0.3286 0.9075
Echinococcus multilocularis thyroid hormone receptor alpha 0.0739 0.3286 0.9075
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0739 0.3286 0.3286
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0739 0.3286 0.3286
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0739 0.3286 0.5241
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0739 0.3286 0.3286
Loa Loa (eye worm) hypothetical protein 0.0407 0.0608 0.0608
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0739 0.3286 0.9075
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0739 0.3286 0.3286
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0739 0.3286 0.9075
Brugia malayi Nuclear hormone receptor-like 1 0.0407 0.0608 0.0608
Brugia malayi Steroid receptor seven-up type 2 0.0739 0.3286 0.3286
Schistosoma mansoni microtubule-associated protein tau 0.078 0.3621 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0739 0.3286 0.5241
Brugia malayi hypothetical protein 0.0407 0.0608 0.0608
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0407 0.0608 0.168
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0739 0.3286 0.3286
Brugia malayi Nuclear hormone receptor-like 1 0.0407 0.0608 0.0608
Onchocerca volvulus Protein ultraspiracle homolog 0.0739 0.3286 0.3286
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0739 0.3286 0.9075
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0407 0.0608 0.097
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0739 0.3286 0.9075
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0407 0.0608 0.0608
Onchocerca volvulus 0.0739 0.3286 0.3286
Loa Loa (eye worm) hypothetical protein 0.0739 0.3286 0.3286
Loa Loa (eye worm) hypothetical protein 0.0739 0.3286 0.3286
Schistosoma mansoni steroid hormone receptor ad4bp 0.0739 0.3286 0.9075
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0739 0.3286 0.3286
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0739 0.3286 0.9075
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0739 0.3286 0.3286
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0739 0.3286 0.3286
Schistosoma mansoni retinoic acid receptor RXR 0.0739 0.3286 0.9075
Loa Loa (eye worm) hypothetical protein 0.0739 0.3286 0.3286
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0739 0.3286 0.3286
Schistosoma mansoni coup transcription factor 0.0739 0.3286 0.9075
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0739 0.3286 0.9075
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0739 0.3286 0.3286
Echinococcus granulosus ecdysone induced protein 78C 0.0739 0.3286 0.5241
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0739 0.3286 0.3286
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0739 0.3286 0.5241
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0407 0.0608 0.168
Echinococcus granulosus microtubule associated protein 2 0.078 0.3621 0.5775
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0739 0.3286 0.9075
Loa Loa (eye worm) hypothetical protein 0.0407 0.0608 0.0608
Schistosoma mansoni thyroid hormone receptor 0.0739 0.3286 0.9075
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0739 0.3286 0.9075
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0739 0.3286 0.3286
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0739 0.3286 0.3286
Brugia malayi nuclear receptor RXR 0.0407 0.0608 0.0608
Brugia malayi nuclear receptor NHR-88 0.0739 0.3286 0.3286
Brugia malayi Nuclear hormone receptor-like 1 0.0739 0.3286 0.3286
Schistosoma mansoni RAR-like nuclear receptor 0.0739 0.3286 0.9075
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0739 0.3286 0.3286
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0739 0.3286 0.3286
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0739 0.3286 0.9075
Loa Loa (eye worm) hypothetical protein 0.0407 0.0608 0.0608
Echinococcus multilocularis ecdysone induced protein 78C 0.0739 0.3286 0.9075
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0739 0.3286 0.5241

Activities

Activity type Activity value Assay description Source Reference
Stabilty (ADMET) Stability of the compound assessed as porcine pancreatic trypsin-mediated compound degradation at 0.1 mM after 8 hrs by reverse-phase HPLC/MS analysis ChEMBL. 24044354
Stabilty (ADMET) Stability of the compound assessed as Lysobacter enzymogenes alpha-LP-mediated compound degradation at 0.1 mM after 5 hrs by reverse-phase HPLC/MS analysis ChEMBL. 24044354

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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