Detailed information for compound 1789853

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2486.8 | Formula: C110H172N32O32S
  • H donors: 33 H acceptors: 32 LogP: -3.69 Rotable bonds: 105
    Rule of 5 violations (Lipinski): 4
  • SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=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)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)N[C@H](C(=O)NCC(=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)CC(=O)N)Cc1ccccc1)CCC(=O)O)CC(=O)O)[C@H](CC)C)CCCNC(=N)N)CCCNC(=N)N)CC(C)C)CCC(=O)O)CCC(=O)N)C)[C@H](CC)C)Cc1c[nH]c2c1cccc2)[C@H](CC)C)CCC(=O)O)CCCNC(=N)N)NC(=O)C
  • InChi: 1S/C110H172N32O32S/c1-13-55(6)86(103(169)123-53-81(146)127-77(51-85(153)154)100(166)132-69(35-39-83(149)150)93(159)136-74(48-61-25-17-16-18-26-61)99(165)137-76(50-80(112)145)97(163)125-59(10)107(173)174)139-95(161)66(30-22-43-120-109(115)116)129-90(156)65(29-21-42-119-108(113)114)130-98(164)73(47-54(4)5)135-92(158)68(34-38-82(147)148)131-91(157)67(33-37-79(111)144)128-89(155)58(9)124-104(170)87(56(7)14-2)141-101(167)75(49-62-52-122-64-28-20-19-27-63(62)64)138-105(171)88(57(8)15-3)140-96(162)70(36-40-84(151)152)133-102(168)78-32-24-45-142(78)106(172)72(31-23-44-121-110(117)118)134-94(160)71(41-46-175-12)126-60(11)143/h16-20,25-28,52,54-59,65-78,86-88,122H,13-15,21-24,29-51,53H2,1-12H3,(H2,111,144)(H2,112,145)(H,123,169)(H,124,170)(H,125,163)(H,126,143)(H,127,146)(H,128,155)(H,129,156)(H,130,164)(H,131,157)(H,132,166)(H,133,168)(H,134,160)(H,135,158)(H,136,159)(H,137,165)(H,138,171)(H,139,161)(H,140,162)(H,141,167)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,173,174)(H4,113,114,119)(H4,115,116,120)(H4,117,118,121)/t55-,56-,57-,58-,59-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,86-,87-,88-/m0/s1
  • InChiKey: UHNVXRHUUGKHIM-DFHVXLHVSA-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) AGC/GRK/GRK protein kinase 0.1839 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0179 0.0179
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0179 0.0179
Brugia malayi hypothetical protein 0.0183 0.0701 0.0532
Echinococcus granulosus regulator of G protein signaling 7 0.0183 0.0701 0.0782
Echinococcus multilocularis beta adrenergic receptor kinase 0.0188 0.0726 0.0809
Loa Loa (eye worm) RGS-3 protein 0.0183 0.0701 0.0532
Brugia malayi Regulator of G protein signaling domain containing protein 0.0183 0.0701 0.0532
Schistosoma mansoni serine/threonine protein kinase 0.0188 0.0726 0.0726
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.0179 0.0179
Entamoeba histolytica hypothetical protein 0.0183 0.0701 0.5
Echinococcus multilocularis G protein coupled receptor kinase 6 0.1656 0.897 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0061 0.0012 0.0014
Schistosoma mansoni serine/threonine protein kinase 0.1839 1 1
Schistosoma mansoni axis inhibition protein axin 0.0183 0.0701 0.0701
Schistosoma mansoni regulator of G protein signaling 0.0183 0.0701 0.0701
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0179 0.02
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1656 0.897 0.8951
Loa Loa (eye worm) PXA domain-containing protein 0.0183 0.0701 0.0532
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0179 0.02
Echinococcus multilocularis regulator of G protein signaling 3 0.0183 0.0701 0.0782
Entamoeba histolytica hypothetical protein 0.0183 0.0701 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0012 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0701 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0012 0.5
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.1656 0.897 1
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0701 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0061 0.0012 0.0014
Schistosoma mansoni axis inhibition protein axin 0.0183 0.0701 0.0701
Brugia malayi regulator of G-protein signaling egl-10 0.0183 0.0701 0.0532
Brugia malayi PXA domain containing protein 0.0183 0.0701 0.0532
Brugia malayi PXA domain containing protein 0.0183 0.0701 0.0532
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0183 0.0701 0.0701
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0701 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0183 0.0701 0.0782
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0183 0.0701 0.0701
Loa Loa (eye worm) hypothetical protein 0.0183 0.0701 0.0532
Schistosoma mansoni regulator of G protein signaling 0.0183 0.0701 0.0701
Echinococcus granulosus axis inhibition protein axin 0.0183 0.0701 0.0782
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0701 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.0012 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0188 0.0726 0.0726
Echinococcus multilocularis regulator of G protein signaling 7 0.0183 0.0701 0.0782
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0183 0.0701 0.0532
Echinococcus multilocularis Regulator of G protein signaling 20 0.0183 0.0701 0.0782
Echinococcus granulosus regulator of G protein signaling 7 0.0183 0.0701 0.0782
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.0012 0.5
Echinococcus multilocularis axis inhibition protein axin 0.0183 0.0701 0.0782
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.0012 0.5
Echinococcus multilocularis axis inhibition protein axin 0.0183 0.0701 0.0782
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.1656 0.897 0.8951
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0012 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0183 0.0701 0.0701
Loa Loa (eye worm) hypothetical protein 0.0183 0.0701 0.0532
Loa Loa (eye worm) hypothetical protein 0.0183 0.0701 0.0532
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.0179 0.02
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.0179 0.02
Echinococcus multilocularis expressed protein 0.0183 0.0701 0.0782
Schistosoma mansoni regulator of G protein signaling 0.0183 0.0701 0.0701
Echinococcus granulosus regulator of G protein signaling 3 0.0183 0.0701 0.0782
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0183 0.0701 0.5
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0183 0.0701 0.0701
Schistosoma mansoni regulator of G protein signaling 0.0183 0.0701 0.0701
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.1656 0.897 0.8951
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0183 0.0701 0.0782
Echinococcus granulosus expressed protein 0.0183 0.0701 0.0782
Entamoeba histolytica hypothetical protein 0.0183 0.0701 0.5
Echinococcus multilocularis regulator of G protein signaling 3 0.0183 0.0701 0.0782
Schistosoma mansoni regulator of G protein signaling 0.0183 0.0701 0.0701
Brugia malayi Regulator of G protein signaling domain containing protein 0.0183 0.0701 0.0532
Schistosoma mansoni aldehyde dehydrogenase 0.0061 0.0012 0.0012
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0701 0.5
Echinococcus granulosus beta-adrenergic receptor kinase 0.0188 0.0726 0.0809
Brugia malayi regulator of G-protein signaling rgs-7 0.0183 0.0701 0.0532
Brugia malayi A-kinase anchor protein 10, precursor 0.0183 0.0701 0.0532
Brugia malayi hypothetical protein 0.0183 0.0701 0.0532
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0188 0.0726 0.0557
Loa Loa (eye worm) hypothetical protein 0.0183 0.0701 0.0532
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.0012 0.5
Echinococcus granulosus regulator of G protein signaling 3 0.0183 0.0701 0.0782
Echinococcus granulosus axis inhibition protein axin 0.0183 0.0701 0.0782
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0183 0.0701 0.0782
Loa Loa (eye worm) hypothetical protein 0.0183 0.0701 0.0532
Echinococcus multilocularis regulator of G protein signaling 0.0183 0.0701 0.0782
Echinococcus granulosus Regulator of G protein signaling 20 0.0183 0.0701 0.0782
Trichomonas vaginalis conserved hypothetical protein 0.0183 0.0701 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.0701 0.0532

Activities

No activities found for this compound.

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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