Detailed information for compound 403965

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1277.48 | Formula: C62H88N18O12
  • H donors: 14 H acceptors: 13 LogP: -0.16 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[C@@H]1NC(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)N(C1=O)CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N)C(C)C)NC(=O)[C@@H](NC(=O)C)CCCC)Cc1nc[nH]c1)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C62H88N18O12/c1-5-6-19-42(71-36(4)81)54(85)77-48-30-50(82)80(33-51(83)79-26-15-23-49(79)60(91)78-52(35(2)3)53(64)84)61(92)44(21-12-13-24-63)73-57(88)46(28-38-31-69-41-20-11-10-18-40(38)41)75-55(86)43(22-14-25-68-62(65)66)72-56(87)45(27-37-16-8-7-9-17-37)74-58(89)47(76-59(48)90)29-39-32-67-34-70-39/h7-11,16-18,20,31-32,34-35,42-49,52,69H,5-6,12-15,19,21-30,33,63H2,1-4H3,(H2,64,84)(H,67,70)(H,71,81)(H,72,87)(H,73,88)(H,74,89)(H,75,86)(H,76,90)(H,77,85)(H,78,91)(H4,65,66,68)/t42-,43-,44-,45-,46+,47-,48-,49-,52-/m0/s1
  • InChiKey: DHOKSYXSEKLKAW-RASYOKPUSA-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
Leishmania major GTP-binding protein, putative 0.0021 0.011 0.0023
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0041 0.0448 0.1014
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Entamoeba histolytica DNA repair and recombination protein, putative 0.0229 0.352 1
Loa Loa (eye worm) acetyltransferase 0.014 0.2067 0.4327
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0229 0.352 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Schistosoma mansoni hypothetical protein 0.0297 0.4644 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0229 0.352 1
Trichomonas vaginalis ran, putative 0.0021 0.011 0.0023
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0392 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0229 0.352 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.023 0.0654
Echinococcus granulosus importin subunit beta 1 0.0028 0.023 0.0283
Plasmodium falciparum importin beta, putative 0.0028 0.023 0.4265
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.023 0.3557
Trypanosoma brucei DNA polymerase eta, putative 0.002 0.0102 0.0289
Loa Loa (eye worm) hypothetical protein 0.0028 0.023 0.0283
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.014 0.2067 0.4327
Echinococcus granulosus histone acetyltransferase KAT2B 0.0136 0.2003 0.4185
Echinococcus multilocularis snurportin 1 0.0297 0.4644 1
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.011 0.0017
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0229 0.352 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0102 0.0289
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0297 0.4644 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0144 0.0123
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0229 0.352 0.7525
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.023 0.0654
Giardia lamblia Rrm3p helicase 0.0229 0.352 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Echinococcus granulosus histone acetyltransferase KAT2B 0.0041 0.0448 0.0763
Schistosoma mansoni ran 0.0021 0.011 0.0017
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.011 0.0017
Plasmodium vivax importin-beta 2, putative 0.0028 0.023 0.3557
Brugia malayi Importin beta-1 subunit 0.0028 0.023 0.0653
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0102 0.0289
Echinococcus granulosus snurportin 1 0.0297 0.4644 1
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0021 0.011 0.004
Brugia malayi acetyltransferase, GNAT family protein 0.014 0.2067 1
Trypanosoma brucei DNA polymerase IV, putative 0.002 0.0102 0.0289
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0041 0.0448 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0041 0.0448 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0229 0.352 1
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0144 0.0123
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0041 0.0448 1
Trichomonas vaginalis conserved hypothetical protein 0.0229 0.352 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0392 0.0849
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.011 0.0023
Schistosoma mansoni hypothetical protein 0.0229 0.352 0.7525
Leishmania major importin beta-1 subunit, putative 0.0023 0.0144 0.0123
Echinococcus multilocularis importin subunit beta 1 0.0028 0.023 0.0283
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0229 0.352 0.7525
Schistosoma mansoni importin beta-1 0.0028 0.023 0.0283
Entamoeba histolytica Ran family GTPase 0.0021 0.011 0.0023
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0021 0.011 0.0023
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0144 0.0123
Entamoeba histolytica hypothetical protein 0.0023 0.0144 0.0123
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0021 0.011 0.0312
Mycobacterium ulcerans arylamine N-acetyltransferase Nat 0.0624 1 1
Trypanosoma brucei unspecified product 0.002 0.0102 0.0289
Trypanosoma brucei DNA polymerase kappa, putative 0.002 0.0102 0.0289
Schistosoma mansoni ran 0.0021 0.011 0.0017
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.014 0.2067 0.4327
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0392 0.0849
Trichomonas vaginalis bromodomain-containing protein, putative 0.0041 0.0448 0.1014
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0229 0.352 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0144 0.0123
Brugia malayi RNA, U transporter 1 0.0079 0.1071 0.4933
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0229 0.352 1
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0021 0.011 0.0023
Entamoeba histolytica hypothetical protein, conserved 0.0229 0.352 1
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.011 0.0017

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.01 nM Biological activity of the compound using the lizard skin (A. carolinensis) assay. The value indicates prolonged biological activity ChEMBL. 13678399
EC50 (functional) = 0.5 nM Biological activity of the compound using the frog skin (R. pipiens) assay. The value indicates prolonged biological activity ChEMBL. 13678399

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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