Detailed information for compound 404737

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1030.18 | Formula: C49H71N15O10
  • H donors: 13 H acceptors: 11 LogP: -1.04 Rotable bonds: 35
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=NCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)Cc1ccccc1)Cc1nc[nH]c1)C(C)C)Cc1ccc(cc1)O)C(C)C)NC(=O)[C@H](CC(=O)N)N)N
  • InChi: 1S/C49H71N15O10/c1-26(2)39(62-43(69)33(12-8-18-56-49(53)54)58-42(68)32(50)23-38(51)66)46(72)60-35(21-29-14-16-31(65)17-15-29)44(70)63-40(27(3)4)47(73)61-36(22-30-24-55-25-57-30)48(74)64-19-9-13-37(64)45(71)59-34(41(52)67)20-28-10-6-5-7-11-28/h5-7,10-11,14-17,24-27,32-37,39-40,65H,8-9,12-13,18-23,50H2,1-4H3,(H2,51,66)(H2,52,67)(H,55,57)(H,58,68)(H,59,71)(H,60,72)(H,61,73)(H,62,69)(H,63,70)(H4,53,54,56)/t32-,33-,34-,35-,36-,37-,39-,40-/m0/s1
  • InChiKey: DKCQSZNKRNKHBN-CGHBYZBKSA-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
Treponema pallidum 4'-phosphopantetheinyl transferase 0.0024 0.054 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0018 0.0206 0.0512
Leishmania major cytochrome p450-like protein 0.0023 0.0512 0.0512
Loa Loa (eye worm) hypothetical protein 0.0018 0.0206 0.0464
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase 0.0092 0.4449 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0206 0.0464
Brugia malayi Cytochrome P450 family protein 0.0023 0.0512 0.1152
Onchocerca volvulus 0.0027 0.0749 0.1418
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0749 0.1684
Echinococcus multilocularis FTZ F1 alpha 0.0018 0.0206 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0206 0.0464
Schistosoma mansoni steroid hormone receptor ad4bp 0.0018 0.0206 0.0512
Plasmodium falciparum holo-[acyl-carrier-protein] synthase, putative 0.0024 0.054 0.5
Onchocerca volvulus 0.0027 0.0749 0.1418
Loa Loa (eye worm) hypothetical protein 0.0018 0.0206 0.0464
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0749 0.1684
Leishmania major sterol 24-c-methyltransferase, putative 0.0189 1 1
Echinococcus granulosus L aminoadipate semialdehyde 0.0085 0.4034 1
Trypanosoma brucei hypothetical protein, conserved 0.0024 0.054 0.054
Echinococcus multilocularis lamin 0.0027 0.0749 0.1857
Schistosoma mansoni retinoic acid receptor RXR 0.0018 0.0206 0.0512
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0018 0.0206 0.0512
Brugia malayi steroid hormone receptor 0.0018 0.0206 0.0464
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0206 0.0512
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0018 0.0206 0.0464
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0017 0.0038
Mycobacterium tuberculosis holo-[acyl-carrier protein] synthase AcpS (holo-ACP synthase) (CoA:APO-[ACP]pantetheinephosphotransferase) (CoA:APO-[acyl-carrie 0.0024 0.054 1
Toxoplasma gondii 4'-phosphopantetheinyl transferase superfamily protein 0.0024 0.054 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0512 0.0512
Brugia malayi photoreceptor-specific nuclear receptor 0.0018 0.0206 0.0464
Plasmodium vivax holo-[acyl-carrier-protein] synthase, putative 0.0024 0.054 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0206 0.0464
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0206 0.0464
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0512 0.1152
Mycobacterium ulcerans phosphopantetheinyl transferase, PptII 0.0024 0.054 1
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0189 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0018 0.0206 0.0464
Loa Loa (eye worm) steroid hormone receptor 0.0018 0.0206 0.0464
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0018 0.0206 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0018 0.0206 0.0464
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0085 0.4034 0.9067
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0018 0.0206 0.0512
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0512 0.9494
Loa Loa (eye worm) hypothetical protein 0.0018 0.0206 0.0464
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0189 1 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.0512 0.1152
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0206 0.0512
Echinococcus granulosus lamin 0.0027 0.0749 0.1857
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0018 0.0206 0.0512
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0018 0.0206 0.0512
Echinococcus granulosus FTZ F1 alpha 0.0018 0.0206 0.0512
Leishmania major phosphopantetheinyl transferase-like protein 0.0024 0.054 0.054
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0018 0.0206 0.0464
Brugia malayi ecdysteroid receptor 0.0018 0.0206 0.0464
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0512 0.0512
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0017 0.0038
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0206 0.0512
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0018 0.0206 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0018 0.0206 0.0464
Brugia malayi nuclear receptor NHR-88 0.0018 0.0206 0.0464
Schistosoma mansoni thyroid hormone receptor 0.0018 0.0206 0.0512
Brugia malayi Cytochrome P450 family protein 0.0053 0.2231 0.5016
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0085 0.4034 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0018 0.0206 0.0512
Schistosoma mansoni hypothetical protein 0.0053 0.2196 0.5445
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0024 0.054 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0206 0.0464
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0018 0.0206 0.0464
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0018 0.0206 0.0512
Toxoplasma gondii 4'-phosphopantetheinyl transferase domain-containing protein 0.0024 0.054 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.4034 0.9067
Schistosoma mansoni intermediate filament proteins 0.0027 0.0749 0.1857
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0018 0.0206 0.0512
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0018 0.0206 0.0512
Echinococcus multilocularis lamin dm0 0.0027 0.0749 0.1857
Loa Loa (eye worm) hypothetical protein 0.0027 0.072 0.1619
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0749 0.1684
Entamoeba histolytica hypothetical protein 0.0024 0.054 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0018 0.0206 0.0464
Schistosoma mansoni RAR-like nuclear receptor 0.0018 0.0206 0.0512
Echinococcus granulosus intermediate filament protein 0.0027 0.0749 0.1857
Loa Loa (eye worm) hypothetical protein 0.0092 0.4449 1
Brugia malayi nuclear hormone receptor 0.0018 0.0206 0.0464
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0018 0.0206 0.0512
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0018 0.0206 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0018 0.0206 0.0464
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0018 0.0206 0.0464
Echinococcus multilocularis L aminoadipate semialdehyde 0.0085 0.4034 1
Echinococcus granulosus lamin dm0 0.0027 0.0749 0.1857
Loa Loa (eye worm) hypothetical protein 0.0018 0.0206 0.0464
Onchocerca volvulus 0.0085 0.4034 1
Brugia malayi Steroid receptor seven-up type 2 0.0018 0.0206 0.0464
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0018 0.0206 0.0464
Loa Loa (eye worm) cytochrome P450 family protein 0.0053 0.2231 0.5016
Brugia malayi Nuclear hormone receptor-like 1 0.0018 0.0206 0.0464
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0189 1 1
Schistosoma mansoni nuclear hormone receptor 0.0018 0.0206 0.0512
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0512 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0018 0.0206 0.0464
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0512 0.1152
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0024 0.054 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0018 0.0206 0.0512
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0018 0.0206 0.0464
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0512 0.1152
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0018 0.0206 0.0464
Loa Loa (eye worm) hypothetical protein 0.0018 0.0206 0.0464
Schistosoma mansoni coup transcription factor 0.0018 0.0206 0.0512
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0018 0.0206 0.0512
Schistosoma mansoni lamin 0.0027 0.0749 0.1857
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0189 1 1
Mycobacterium ulcerans 4'-phosphopantetheinyl transferase 0.0024 0.054 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0018 0.0206 0.0512
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0018 0.0206 0.0464
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0018 0.0206 0.0512
Schistosoma mansoni lamin 0.0027 0.0749 0.1857
Echinococcus multilocularis ecdysone induced protein 78C 0.0018 0.0206 0.0512
Loa Loa (eye worm) hypothetical protein 0.0018 0.0206 0.0464
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0018 0.0206 0.0512
Brugia malayi intermediate filament protein 0.0027 0.0749 0.1684
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0098 0.4819 0.4819
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0018 0.0206 0.0512
Echinococcus multilocularis musashi 0.0027 0.0749 0.1857
Loa Loa (eye worm) hypothetical protein 0.0027 0.0749 0.1684
Mycobacterium leprae conserved hypothetical protein 0.0024 0.054 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0018 0.0206 0.0464
Trypanosoma brucei Sterol methyltransferase, putative 0.0189 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0018 0.0206 0.0464
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0189 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0018 0.0206 0.0464

Activities

Activity type Activity value Assay description Source Reference
Biological activity (functional) = 3 % In vivo AII-like activity, expressed as percent activity relative to AII(angiotensin II), measured in rat blood pressure assay ChEMBL. 3346871

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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