Detailed information for compound 402421

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1389.42 | Formula: C61H88N12O25
  • H donors: 21 H acceptors: 18 LogP: -6.22 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 4
  • SMILES: OC[C@H]1O[C@H](Oc2ccc(cc2)C[C@H]2NC(=O)C(NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC2=O)[C@H]([C@@H]2CN=C(N2)N)O)[C@H]([C@@H]2CN=C(N2[C@H]2O[C@H](CO)[C@H]([C@@H]([C@@H]2O)O)O)N)O)CO)[C@H](c2ccccc2)C)[C@H]([C@H]([C@@H]1O[C@H]1O[C@@H]2COC(O[C@H]2[C@@H]([C@@H]1O)O)C1CCCCC1)O)O
  • InChi: 1S/C61H88N12O25/c1-24(26-8-4-2-5-9-26)37-53(89)67-29(16-25-12-14-28(15-13-25)93-58-47(85)44(82)49(34(22-76)95-58)98-59-48(86)45(83)50-35(96-59)23-92-57(97-50)27-10-6-3-7-11-27)52(88)71-38(40(78)30-17-65-60(62)69-30)55(91)72-39(54(90)68-31(20-74)51(87)64-19-36(77)70-37)41(79)32-18-66-61(63)73(32)56-46(84)43(81)42(80)33(21-75)94-56/h2,4-5,8-9,12-15,24,27,29-35,37-50,56-59,74-76,78-86H,3,6-7,10-11,16-23H2,1H3,(H2,63,66)(H,64,87)(H,67,89)(H,68,90)(H,70,77)(H,71,88)(H,72,91)(H3,62,65,69)/t24-,29+,30-,31-,32-,33+,34+,35+,37?,38-,39+,40-,41-,42+,43-,44+,45+,46-,47-,48-,49+,50+,56-,57?,58-,59+/m0/s1
  • InChiKey: PMEHKEQISDYNJF-DAUBHWLMSA-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
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0388 0.2162 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0388 0.2162 0.2162
Onchocerca volvulus 0.0096 0.0151 0.2913
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0139 0.0447 0.207
Onchocerca volvulus 0.0096 0.0151 0.2913
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Giardia lamblia Rab geranylgeranyltransferase 0.0139 0.0447 0.5
Onchocerca volvulus 0.0096 0.0151 0.2913
Onchocerca volvulus 0.0096 0.0151 0.2913
Brugia malayi neuropeptide F receptor 0.0096 0.0151 0.0151
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Onchocerca volvulus Neuropeptide F receptor homolog 0.0096 0.0151 0.2913
Echinococcus multilocularis conserved hypothetical protein 0.1364 0.8879 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0096 0.0151 0.2913
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi hypothetical protein 0.015 0.052 0.052
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0388 0.2162 0.2304
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.0139 0.0447 0.0315
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0096 0.0151 0.07
Onchocerca volvulus 0.0096 0.0151 0.2913
Onchocerca volvulus 0.0096 0.0151 0.2913
Onchocerca volvulus 0.0096 0.0151 0.2913
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi Dopamine receptor 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi neuropeptide F receptor 0.0096 0.0151 0.0151
Brugia malayi ORL1-like opioid receptor 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Leishmania major hypothetical protein, conserved 0.0277 0.1394 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi Dopamine receptor protein 2 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi G-protein coupled receptor 0.0096 0.0151 0.0151
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0096 0.0151 0.0151
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0191 0.0805 0.0805
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Onchocerca volvulus 0.0096 0.0151 0.2913
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.0139 0.0447 0.0673
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0804 0.5025 0.5584
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) melatonin receptor type 1A 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0388 0.2162 1
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.0139 0.0447 0.5
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0096 0.0151 0.07
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0762 0.4737 0.5253
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0096 0.0151 0.0151
Onchocerca volvulus 0.0096 0.0151 0.2913
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Echinococcus granulosus muscleblind protein 0.0148 0.0508 0.038
Brugia malayi Muscleblind-like protein 0.0148 0.0508 0.0508
Loa Loa (eye worm) neuropeptide F receptor 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi AKH receptor 0.0096 0.0151 0.0151
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0096 0.0151 0.0151
Brugia malayi sulfakinin receptor protein 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0139 0.0447 1
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0388 0.2162 0.2162
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0139 0.0447 0.0447
Onchocerca volvulus 0.0096 0.0151 0.2913
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Onchocerca volvulus 0.0096 0.0151 0.2913
Brugia malayi follicle stimulating hormone receptor 0.0096 0.0151 0.0151
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) G-protein coupled receptor 0.0096 0.0151 0.07
Brugia malayi Serotonin receptor 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0096 0.0151 0.0151
Brugia malayi Tachykinin-like peptides receptor 99D 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Onchocerca volvulus 0.015 0.052 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0139 0.0447 1
Brugia malayi G-protein coupled receptor 0.0096 0.0151 0.0151
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0762 0.4737 0.4882
Loa Loa (eye worm) TYRA-2 protein 0.0096 0.0151 0.07
Schistosoma mansoni dopamine-beta-monooxygenase 0.0735 0.4551 1
Onchocerca volvulus 0.0096 0.0151 0.2913
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi RE15519p 0.0096 0.0151 0.0151
Schistosoma mansoni peptidylglycine monooxygenase 0.0388 0.2162 0.457
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Echinococcus granulosus hypothetical protein 0.146 0.9543 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.0508 0.235
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0139 0.0447 1
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.0139 0.0447 0.0339
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0388 0.2162 0.457
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Onchocerca volvulus 0.0096 0.0151 0.2913
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.015 0.052 0.2405
Brugia malayi GnHR receptor homolog 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi G protein-coupled receptor 0.0096 0.0151 0.0151
Echinococcus multilocularis geminin 0.0168 0.0645 0.0566
Brugia malayi G protein-coupled receptor F59B2.13 0.0096 0.0151 0.0151
Schistosoma mansoni hypothetical protein 0.0168 0.0645 0.1122
Brugia malayi larval opioid receptor 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Echinococcus granulosus geminin 0.0168 0.0645 0.0526
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0096 0.0151 0.07
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0148 0.0508 0.235
Onchocerca volvulus 0.0096 0.0151 0.2913
Onchocerca volvulus 0.0096 0.0151 0.2913
Echinococcus multilocularis muscleblind protein 0.0148 0.0508 0.0409
Loa Loa (eye worm) hypothetical protein 0.0139 0.0447 0.207
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Trypanosoma cruzi hypothetical protein, conserved 0.0267 0.1324 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi Dopamine receptor protein 1 0.0096 0.0151 0.0151
Schistosoma mansoni hypothetical protein 0.0168 0.0645 0.1122
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.0139 0.0447 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Onchocerca volvulus 0.0096 0.0151 0.2913
Plasmodium vivax prenyltransferase alpha subunit, putative 0.0139 0.0447 0.5
Brugia malayi putative neuropeptide receptor NPR1 0.0096 0.0151 0.0151
Brugia malayi putative neuropeptide receptor 0.0096 0.0151 0.0151
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Loa Loa (eye worm) neuropeptide F receptor 0.0096 0.0151 0.07
Loa Loa (eye worm) hypothetical protein 0.0096 0.0151 0.07
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0197 0.0845 0.0845
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0388 0.2162 0.2141
Loa Loa (eye worm) G-protein coupled receptor 0.0096 0.0151 0.07
Onchocerca volvulus 0.0096 0.0151 0.2913
Toxoplasma gondii hypothetical protein 0.0103 0.0199 0.5
Brugia malayi hypothetical protein 0.0096 0.0151 0.0151
Brugia malayi Melatonin receptor type 1A 0.0096 0.0151 0.0151
Echinococcus multilocularis muscleblind protein 1 0.0148 0.0508 0.0409

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.07 mg kg-1 Effective dose of compound against Streptococcus aureus Smith (GC 4543) in mice ChEMBL. 15214775
ED50 (functional) = 0.19 mg kg-1 Effective dose of compound against Enterococcus faecalis (GC 6189) in mice ChEMBL. 15214775
MIC (functional) <= 0.12 ug ml-1 In vitro minimum inhibitory concentration of the compound against Streptococcus species ChEMBL. 15214775
MIC (functional) = 1 ug ml-1 In vitro minimum inhibitory concentration of the compound against Staphylococcus species ChEMBL. 15214775
MIC (functional) = 2 ug ml-1 In vitro minimum inhibitory concentration of the compound against Enterococcus species; Range is 0.5-2 ug/mL ChEMBL. 15214775

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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