Detailed information for compound 377419

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2112.39 | Formula: C111H134N22O21
  • H donors: 23 H acceptors: 19 LogP: 3.73 Rotable bonds: 50
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC[C@H](C(=O)N[C@H](C(=O)N1Cc2[nH]c3c(c2C[C@@H]1C(=O)NCCCC(CCCNC(=O)[C@@H]1Cc2c(CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)C1NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)Cc4ccc(Oc5cc1ccc5O)cc4)CN)[nH]c1c2cccc1)O)cccc3)Cc1ccccc1)NC(=O)C1NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](NC(=O)[C@H](CC(C)C)NC)Cc2ccc(Oc3cc1ccc3O)cc2
  • InChi: 1S/C111H134N22O21/c1-59(2)43-76(116-5)98(139)122-78-45-63-29-35-68(36-30-63)153-92-49-65(33-39-90(92)135)96(130-102(143)80(53-94(114)137)124-100(78)141)108(149)128-84(55-112)104(145)126-82(47-61-19-9-7-10-20-61)110(151)132-57-86-72(70-25-13-15-27-74(70)120-86)51-88(132)106(147)118-41-17-23-67(134)24-18-42-119-107(148)89-52-73-71-26-14-16-28-75(71)121-87(73)58-133(89)111(152)83(48-62-21-11-8-12-22-62)127-105(146)85(56-113)129-109(150)97-66-34-40-91(136)93(50-66)154-69-37-31-64(32-38-69)46-79(123-99(140)77(117-6)44-60(3)4)101(142)125-81(54-95(115)138)103(144)131-97/h7-16,19-22,25-40,49-50,59-60,67,76-85,88-89,96-97,116-117,120-121,134-136H,17-18,23-24,41-48,51-58,112-113H2,1-6H3,(H2,114,137)(H2,115,138)(H,118,147)(H,119,148)(H,122,139)(H,123,140)(H,124,141)(H,125,142)(H,126,145)(H,127,146)(H,128,149)(H,129,150)(H,130,143)(H,131,144)/t67?,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,88+,89+,96?,97?/m1/s1
  • InChiKey: HLJSMPJNAGHJAW-BNOWULOKSA-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 regulator of G protein signaling 7 0.0158 0.1046 0.0452
Brugia malayi PXA domain containing protein 0.0158 0.1046 0.0865
Trypanosoma brucei rac serine-threonine kinase, putative 0.006 0.0198 0.5
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0158 0.1046 1
Onchocerca volvulus 0.015 0.098 0.1033
Brugia malayi PXA domain containing protein 0.0158 0.1046 0.0865
Treponema pallidum sodium- and chloride- dependent transporter 0.0191 0.1336 0.5
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0158 0.1046 0.0865
Schistosoma mansoni serine/threonine protein kinase 0.0117 0.0687 0.0687
Brugia malayi Protein kinase domain containing protein 0.0458 0.3645 0.3516
Schistosoma mansoni sodium/chloride dependent transporter 0.0191 0.1336 0.1336
Echinococcus multilocularis rho associated protein kinase 0.015 0.098 0.0369
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0158 0.1046 0.1046
Brugia malayi ribosomal protein S6 kinase alpha 3 0.0089 0.0445 0.0252
Schistosoma mansoni serine/threonine protein kinase 0.015 0.098 0.098
Loa Loa (eye worm) hypothetical protein 0.0158 0.1046 0.0865
Trichomonas vaginalis conserved hypothetical protein 0.0158 0.1046 1
Echinococcus multilocularis axis inhibition protein axin 0.0158 0.1046 0.0452
Brugia malayi Regulator of G protein signaling domain containing protein 0.0158 0.1046 0.0865
Brugia malayi Regulator of G protein signaling domain containing protein 0.0158 0.1046 0.0865
Schistosoma mansoni regulator of G protein signaling 0.0158 0.1046 0.1046
Echinococcus multilocularis regulator of G protein signaling 7 0.0158 0.1046 0.0452
Trichomonas vaginalis conserved hypothetical protein 0.0158 0.1046 1
Entamoeba histolytica hypothetical protein 0.0158 0.1046 1
Echinococcus granulosus serotonin transporter 0.0191 0.1336 0.0816
Loa Loa (eye worm) RGS-3 protein 0.0158 0.1046 0.0865
Loa Loa (eye worm) hypothetical protein 0.0158 0.1046 0.0865
Echinococcus granulosus regulator of G protein signaling 3 0.0158 0.1046 0.0452
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0163 0.1087 0.0907
Echinococcus multilocularis expressed protein 0.0158 0.1046 0.0452
Schistosoma mansoni serine/threonine protein kinase 0.0163 0.1087 0.1087
Brugia malayi A-kinase anchor protein 10, precursor 0.0158 0.1046 0.0865
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0158 0.1046 0.0452
Trichomonas vaginalis conserved hypothetical protein 0.0158 0.1046 1
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.1033 0.8631 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0191 0.1336 0.1161
Brugia malayi regulator of G-protein signaling egl-10 0.0158 0.1046 0.0865
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0089 0.0445 0.5
Loa Loa (eye worm) serotonin transporter b 0.0191 0.1336 0.1161
Schistosoma mansoni axis inhibition protein axin 0.0158 0.1046 0.1046
Brugia malayi hypothetical protein 0.0158 0.1046 0.0865
Toxoplasma gondii AGC kinase 0.006 0.0198 0.5
Echinococcus granulosus axis inhibition protein axin 0.0158 0.1046 0.0452
Trichomonas vaginalis conserved hypothetical protein 0.0158 0.1046 1
Entamoeba histolytica hypothetical protein 0.0158 0.1046 1
Loa Loa (eye worm) norepinephrine transporter 0.0191 0.1336 0.1161
Echinococcus multilocularis G protein coupled receptor kinase 6 0.1033 0.8631 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0117 0.0687 0.0499
Echinococcus granulosus rho-associated protein kinase 1 0.015 0.098 0.0369
Echinococcus multilocularis regulator of G protein signaling 3 0.0158 0.1046 0.0452
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0458 0.3645 0.3516
Brugia malayi regulator of G-protein signaling rgs-7 0.0158 0.1046 0.0865
Schistosoma mansoni regulator of G protein signaling 0.0158 0.1046 0.1046
Echinococcus multilocularis Regulator of G protein signaling 20 0.0158 0.1046 0.0452
Loa Loa (eye worm) hypothetical protein 0.0158 0.1046 0.0865
Loa Loa (eye worm) hypothetical protein 0.0191 0.1336 0.1161
Loa Loa (eye worm) hypothetical protein 0.0191 0.1336 0.1161
Schistosoma mansoni regulator of G protein signaling 0.0158 0.1046 0.1046
Schistosoma mansoni axis inhibition protein axin 0.0158 0.1046 0.1046
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0158 0.1046 0.1046
Schistosoma mansoni serine/threonine protein kinase 0.0163 0.1087 0.1087
Loa Loa (eye worm) hypothetical protein 0.0191 0.1336 0.1161
Echinococcus multilocularis serotonin transporter 0.0191 0.1336 0.0816
Echinococcus multilocularis regulator of G protein signaling 3 0.0158 0.1046 0.0452
Brugia malayi hypothetical protein 0.0158 0.1046 0.0865
Echinococcus multilocularis beta adrenergic receptor kinase 0.0163 0.1087 0.0504
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1033 0.8631 0.8604
Schistosoma mansoni z-protein (S1r protein) 0.0158 0.1046 0.1046
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0158 0.1046 0.0452
Schistosoma mansoni regulator of G protein signaling 0.0158 0.1046 0.1046
Trichomonas vaginalis conserved hypothetical protein 0.0158 0.1046 1
Giardia lamblia Kinase, AGC AKT 0.0089 0.0445 0.5
Echinococcus multilocularis axis inhibition protein axin 0.0158 0.1046 0.0452
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0191 0.1336 0.1336
Schistosoma mansoni regulator of G protein signaling 0.0158 0.1046 0.1046
Echinococcus granulosus regulator of G protein signaling 7 0.0158 0.1046 0.0452
Loa Loa (eye worm) solute carrier family 6 member 4 0.0191 0.1336 0.1161
Loa Loa (eye worm) hypothetical protein 0.0158 0.1046 0.0865
Trichomonas vaginalis conserved hypothetical protein 0.0158 0.1046 1
Onchocerca volvulus 0.0191 0.1336 1
Echinococcus granulosus regulator of G protein signaling 7 0.0158 0.1046 0.0452
Entamoeba histolytica hypothetical protein 0.0158 0.1046 1
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1191 1 1
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0158 0.1046 0.1046
Echinococcus multilocularis regulator of G protein signaling 0.0158 0.1046 0.0452
Echinococcus granulosus Regulator of G protein signaling 20 0.0158 0.1046 0.0452
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1033 0.8631 0.8604
Loa Loa (eye worm) hypothetical protein 0.0158 0.1046 0.0865
Echinococcus granulosus expressed protein 0.0158 0.1046 0.0452
Echinococcus granulosus axis inhibition protein axin 0.0158 0.1046 0.0452
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.1033 0.8631 0.8604
Schistosoma mansoni serine/threonine protein kinase 0.1191 1 1
Echinococcus granulosus regulator of G protein signaling 3 0.0158 0.1046 0.0452
Echinococcus granulosus beta-adrenergic receptor kinase 0.0163 0.1087 0.0504
Loa Loa (eye worm) hypothetical protein 0.0158 0.1046 0.0865
Loa Loa (eye worm) PXA domain-containing protein 0.0158 0.1046 0.0865

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 38 ug ml-1 Compound tested for Susceptibility of vancomycin-resistant E. faecium ChEMBL. 12729641
MIC (functional) = 600 ug ml-1 Minimum inhibitory concentration of the compound against vancomycin-resistant E. faecium ChEMBL. 12729641

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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