Detailed information for compound 378849

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1662.97 | Formula: C76H131N19O22
  • H donors: 24 H acceptors: 22 LogP: -9.4 Rotable bonds: 74
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[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)O)CCCCN)Cc1ccc(cc1)O)CCCCN)C)C)[C@H](CC)C)CCC(=O)O)CCC(=O)O)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)N)CC(C)C)CCC(=O)N)CCCCN
  • InChi: 1S/C76H131N19O22/c1-10-41(5)61(74(114)84-43(7)63(103)83-44(8)64(104)85-48(20-12-16-34-77)66(106)92-56(39-46-24-26-47(97)27-25-46)72(112)91-54(76(116)117)23-15-19-37-80)94-70(110)53(30-33-59(101)102)88-68(108)52(29-32-58(99)100)90-75(115)62(42(6)11-2)95-69(109)50(22-14-18-36-79)87-65(105)49(21-13-17-35-78)86-67(107)51(28-31-57(81)98)89-71(111)55(38-40(3)4)93-73(113)60(82)45(9)96/h24-27,40-45,48-56,60-62,96-97H,10-23,28-39,77-80,82H2,1-9H3,(H2,81,98)(H,83,103)(H,84,114)(H,85,104)(H,86,107)(H,87,105)(H,88,108)(H,89,111)(H,90,115)(H,91,112)(H,92,106)(H,93,113)(H,94,110)(H,95,109)(H,99,100)(H,101,102)(H,116,117)/t41-,42-,43-,44-,45+,48-,49-,50-,51-,52-,53-,54-,55-,56-,60-,61-,62-/m0/s1
  • InChiKey: XGTSBQUZIKHRGM-SERBGUAOSA-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
Schistosoma mansoni beta-galactosidase 0.0093 0.2952 0.4935
Schistosoma mansoni lamin 0.0027 0.047 0.0542
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.1934 1
Schistosoma mansoni lamin 0.0027 0.047 0.0542
Onchocerca volvulus 0.0027 0.047 0.5
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0891 0.1288
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0164 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.047 0.047
Echinococcus multilocularis lamin 0.0027 0.047 0.0542
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.1934 0.1934
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.1934 0.3134
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0164 0.5
Echinococcus multilocularis beta galactosidase 0.0093 0.2952 0.4935
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0891 0.1288
Plasmodium vivax hypothetical protein, conserved 0.0029 0.0526 1
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.047 0.2428
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0164 0.5
Echinococcus multilocularis lamin dm0 0.0027 0.047 0.0542
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0164 0.0164
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.1934 0.3134
Loa Loa (eye worm) hypothetical protein 0.0027 0.047 0.047
Schistosoma mansoni hypothetical protein 0.017 0.5814 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0164 0.5
Brugia malayi intermediate filament protein 0.0027 0.047 0.2428
Loa Loa (eye worm) intermediate filament protein 0.0027 0.047 0.047
Echinococcus multilocularis geminin 0.017 0.5814 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.1934 1
Schistosoma mansoni hypothetical protein 0.017 0.5814 1
Echinococcus granulosus intermediate filament protein 0.0027 0.047 0.0542
Echinococcus granulosus beta galactosidase 0.0093 0.2952 0.4935
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0164 0.5
Echinococcus granulosus lamin 0.0027 0.047 0.0542
Echinococcus granulosus geminin 0.017 0.5814 1
Echinococcus multilocularis musashi 0.0027 0.047 0.0542
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1934 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0029 0.0526 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1934 1
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0164 0.0846
Toxoplasma gondii exonuclease III APE 0.0019 0.0164 0.5
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0164 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.1934 0.3134
Echinococcus granulosus lamin dm0 0.0027 0.047 0.0542
Loa Loa (eye worm) hypothetical protein 0.0093 0.2952 0.2952
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.1934 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.047 0.0542
Loa Loa (eye worm) hypothetical protein 0.0027 0.0451 0.0451
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.1934 1
Onchocerca volvulus 0.0027 0.047 0.5
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0164 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) mM Inhibition of [125I]-C5a binding to anaphylatoxin chemotactic receptor of PMNL membranes ChEMBL. 2066977
Ki (binding) mM Inhibition of [125I]-C5a binding to anaphylatoxin chemotactic receptor of PMNL cells ChEMBL. 2066977
Ki (binding) 0 mM Inhibition of [125I]-C5a binding to anaphylatoxin chemotactic receptor of PMNL membranes ChEMBL. 2066977
Ki (binding) 0 mM Inhibition of [125I]-C5a binding to anaphylatoxin chemotactic receptor of PMNL cells ChEMBL. 2066977

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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