Detailed information for compound 994352

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.507 | Formula: C20H34N4O6
  • H donors: 4 H acceptors: 5 LogP: 0.57 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)C)CCCCNC(=O)/C(=C/C)/C)C
  • InChi: 1S/C20H34N4O6/c1-7-12(2)17(26)21-11-9-8-10-16(19(28)23-14(4)20(29)30-6)24-18(27)13(3)22-15(5)25/h7,13-14,16H,8-11H2,1-6H3,(H,21,26)(H,22,25)(H,23,28)(H,24,27)/b12-7+/t13-,14-,16-/m0/s1
  • InChiKey: BMCBCDAABQBEEE-QZYJBVKLSA-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
Loa Loa (eye worm) steroid hormone receptor 0.0066 0.0602 0.0602
Chlamydia trachomatis dihydrofolate reductase 0.0051 0.0344 0.5
Brugia malayi follicle stimulating hormone receptor 0.026 0.3961 0.3961
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0066 0.0602 0.0602
Schistosoma mansoni neprilysin-2 (M13 family) 0.0047 0.0272 0.1677
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0035 0.0064 0.0397
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0609 1 1
Schistosoma mansoni thyroid hormone receptor 0.0066 0.0602 0.3707
Echinococcus multilocularis dihydrofolate reductase 0.0051 0.0344 0.2117
Brugia malayi steroid hormone receptor 0.0066 0.0602 0.0602
Echinococcus multilocularis thymidylate synthase 0.0125 0.1624 1
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0047 0.0272 0.1677
Loa Loa (eye worm) hypothetical protein 0.0035 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0066 0.0602 0.0602
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0047 0.0272 0.1677
Schistosoma mansoni nuclear hormone receptor 0.0066 0.0602 0.3707
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0066 0.0602 0.3707
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.0069 0.0649 0.0649
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0176 0.2506 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0125 0.1624 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.0093 0.1068 0.1068
Loa Loa (eye worm) hypothetical protein 0.0069 0.0649 0.0649
Schistosoma mansoni RAR-like nuclear receptor 0.0066 0.0602 0.3707
Echinococcus granulosus thymidylate synthase 0.0125 0.1624 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0066 0.0602 0.0602
Brugia malayi Nuclear hormone receptor-like 1 0.0066 0.0602 0.0602
Brugia malayi Nuclear hormone receptor-like 1 0.0035 0.0064 0.0064
Mycobacterium leprae probable zinc metalloprotease 0.0093 0.1068 0.5652
Brugia malayi hypothetical protein 0.0035 0.0064 0.0064
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0066 0.0602 0.0602
Schistosoma mansoni coup transcription factor 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.0035 0.0064 0.0064
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0093 0.1068 0.3885
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0066 0.0602 0.3707
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0066 0.0602 0.3707
Loa Loa (eye worm) follicle stimulating hormone receptor 0.026 0.3961 0.3961
Echinococcus multilocularis thyroid hormone receptor alpha 0.0066 0.0602 0.3707
Mycobacterium tuberculosis Hypothetical protein 0.0059 0.0491 0.0789
Echinococcus multilocularis ecdysone induced protein 78C 0.0066 0.0602 0.3707
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0066 0.0602 0.0602
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0066 0.0602 0.0602
Brugia malayi hypothetical protein 0.0035 0.0064 0.0064
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0125 0.1624 0.6873
Brugia malayi nuclear receptor NHR-88 0.0066 0.0602 0.0602
Loa Loa (eye worm) hypothetical protein 0.0066 0.0602 0.0602
Onchocerca volvulus 0.0125 0.1624 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0066 0.0602 0.0602
Mycobacterium tuberculosis Probable epoxide hydrolase EphA (epoxide hydratase) (arene-oxide hydratase) 0.0159 0.2207 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0047 0.0272 0.1677
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0066 0.0602 0.0602
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0066 0.0602 0.3707
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0066 0.0602 0.3707
Onchocerca volvulus Bile acid receptor homolog 0.0066 0.0602 0.3707
Schistosoma mansoni retinoic acid receptor RXR 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.007 0.0677 0.0677
Trichomonas vaginalis conserved hypothetical protein 0.0059 0.0491 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0066 0.0602 0.0602
Echinococcus granulosus dihydrofolate reductase 0.0051 0.0344 0.2117
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.0066 0.0602 0.0602
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0125 0.1624 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0066 0.0602 0.3707
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0176 0.2506 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0066 0.0602 0.3707
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0093 0.1068 0.1068
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0066 0.0602 0.0602
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0035 0.0064 0.0064
Loa Loa (eye worm) hypothetical protein 0.0066 0.0602 0.0602
Loa Loa (eye worm) hypothetical protein 0.007 0.0677 0.0677
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.0035 0.0064 0.0064
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0176 0.2506 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.0066 0.0602 0.0602
Brugia malayi Dihydrofolate reductase 0.0051 0.0344 0.0344
Loa Loa (eye worm) hypothetical protein 0.0069 0.0649 0.0649
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0066 0.0602 0.3707
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0035 0.0064 0.0397
Loa Loa (eye worm) peptidase family M13 containing protein 0.0069 0.0649 0.0649
Echinococcus granulosus FTZ F1 alpha 0.0066 0.0602 0.3707
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.0035 0.0064 0.0064
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0035 0.0064 0.0397
Loa Loa (eye worm) hypothetical protein 0.007 0.0677 0.0677
Brugia malayi hypothetical protein 0.0059 0.0491 0.0491
Brugia malayi thymidylate synthase 0.0125 0.1624 0.1624
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.0066 0.0602 0.0602
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0066 0.0602 0.0602
Brugia malayi Nuclear hormone receptor-like 1 0.0035 0.0064 0.0064
Mycobacterium ulcerans thymidylate synthase 0.0125 0.1624 0.6873
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0066 0.0602 0.0602
Brugia malayi Steroid receptor seven-up type 2 0.0066 0.0602 0.0602
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0066 0.0602 0.3707
Echinococcus granulosus endothelin converting enzyme 1 0.0093 0.1068 0.6573
Schistosoma mansoni thyroid hormone receptor 0.0066 0.0602 0.3707
Onchocerca volvulus 0.0046 0.0258 0.1586
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0176 0.2506 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0649 0.0649
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0066 0.0602 0.0602
Loa Loa (eye worm) hypothetical protein 0.0093 0.1068 0.1068
Schistosoma mansoni dihydrofolate reductase 0.0051 0.0344 0.2117
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0066 0.0602 0.3707
Brugia malayi Peptidase family M13 containing protein 0.0093 0.1068 0.1068
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0047 0.0272 0.1677
Echinococcus multilocularis endothelin converting enzyme 1 0.0093 0.1068 0.6573
Loa Loa (eye worm) hypothetical protein 0.007 0.0677 0.0677
Brugia malayi ecdysteroid receptor 0.0066 0.0602 0.0602
Brugia malayi nuclear hormone receptor 0.0066 0.0602 0.0602
Loa Loa (eye worm) hypothetical protein 0.007 0.0677 0.0677
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0176 0.2506 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0066 0.0602 0.0602
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0066 0.0602 0.0602
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0176 0.2506 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0602 0.0602
Onchocerca volvulus Protein ultraspiracle homolog 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.0066 0.0602 0.0602
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0066 0.0602 0.0602
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0066 0.0602 0.0602
Mycobacterium ulcerans epoxide hydrolase EphA 0.0159 0.2207 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0677 0.0677
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0066 0.0602 0.0602
Loa Loa (eye worm) hypothetical protein 0.0046 0.0258 0.0258
Echinococcus multilocularis FTZ F1 alpha 0.0066 0.0602 0.3707
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0066 0.0602 0.0602
Loa Loa (eye worm) hypothetical protein 0.0066 0.0602 0.0602
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0093 0.1068 0.6573
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0066 0.0602 0.3707
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0066 0.0602 0.3707
Onchocerca volvulus 0.0066 0.0602 0.3707
Mycobacterium ulcerans zinc metalloprotease 0.0093 0.1068 0.3885
Brugia malayi dihydrofolate reductase family protein 0.0051 0.0344 0.0344
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0066 0.0602 0.3707
Schistosoma mansoni steroid hormone receptor ad4bp 0.0066 0.0602 0.3707
Loa Loa (eye worm) hypothetical protein 0.0035 0.0064 0.0064
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0066 0.0602 0.0602
Echinococcus granulosus ecdysone induced protein 78C 0.0066 0.0602 0.3707
Loa Loa (eye worm) peptidase family M13 containing protein 0.0069 0.0649 0.0649
Loa Loa (eye worm) dihydrofolate reductase 0.0051 0.0344 0.0344
Loa Loa (eye worm) thymidylate synthase 0.0125 0.1624 0.1624
Brugia malayi nuclear receptor RXR 0.0035 0.0064 0.0064
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0035 0.0064 0.0397
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0066 0.0602 0.0602
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0066 0.0602 0.3707

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 39 % Inhibition of GST-SIRT1 at 200 uM after 1 hr by Fluor de Lys fluorescence assay ChEMBL. 20630764
Inhibition (binding) = 39 % Inhibition of GST-SIRT2 at 200 uM after 1 hr by Fluor de Lys fluorescence assay ChEMBL. 20630764

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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