Detailed information for compound 130593

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 762.897 | Formula: C35H58N10O9
  • H donors: 11 H acceptors: 9 LogP: -3.79 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@@H](C(=O)CN[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)CC(=O)N)CCCN=C(N)N)CC(C)C)CC(C)C)Cc1ccccc1)N
  • InChi: 1S/C35H58N10O9/c1-19(2)13-25(32(51)42-23(11-8-12-40-35(38)39)30(49)45-27(34(53)54)16-29(37)48)44-33(52)26(14-20(3)4)43-31(50)24(15-21-9-6-5-7-10-21)41-17-28(47)22(36)18-46/h5-7,9-10,19-20,22-27,41,46H,8,11-18,36H2,1-4H3,(H2,37,48)(H,42,51)(H,43,50)(H,44,52)(H,45,49)(H,53,54)(H4,38,39,40)/t22-,23-,24-,25-,26-,27-/m0/s1
  • InChiKey: QLXXZWQYNZHJPC-QCOJBMJGSA-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
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.0748 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0748 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0106 0.0106
Brugia malayi ImpB/MucB/SamB family protein 0.0014 0.0106 0.0106
Schistosoma mansoni DNA polymerase eta 0.0014 0.0106 0.0267
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0748 1
Brugia malayi polk-prov protein 0.0031 0.0507 0.0507
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0337 0.7987 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0748 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0337 0.7987 1
Brugia malayi ImpB/MucB/SamB family protein 0.0014 0.0106 0.0106
Echinococcus granulosus dna polymerase kappa 0.0041 0.0748 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0748 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0144 0.3267 0.3267
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0748 1
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.0144 0.3267 0.3267
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0748 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0748 1
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Schistosoma mansoni amine GPCR 0.0172 0.3958 1
Trypanosoma brucei unspecified product 0.0034 0.0589 0.7519
Echinococcus multilocularis dna polymerase eta 0.0014 0.0106 0.1411
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0748 1
Leishmania major macrophage migration inhibitory factor-like protein 0.0337 0.7987 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0014 0.0106 0.1411
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.001 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0156 0.0792
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0337 0.7987 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0014 0.0106 0.1411
Onchocerca volvulus Bile acid receptor homolog 0.001 0 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0265 0.0202
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0014 0.0106 0.0106
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0748 1
Onchocerca volvulus 0.001 0 0.5
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0337 0.7987 1
Mycobacterium ulcerans DNA polymerase IV 0.0041 0.0748 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0748 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0507 0.6246
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0748 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0507 0.0507
Trypanosoma brucei DNA polymerase kappa, putative 0.0041 0.0748 1
Trichomonas vaginalis conserved hypothetical protein 0.0337 0.7987 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0265 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0014 0.0106 0.0267
Schistosoma mansoni terminal deoxycytidyl transferase 0.0014 0.0106 0.0267
Echinococcus multilocularis dna polymerase kappa 0.0041 0.0748 1
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0337 0.7987 0.7987
Trypanosoma brucei DNA polymerase kappa, putative 0.0031 0.0507 0.6246
Trypanosoma brucei DNA polymerase IV, putative 0.0041 0.0748 1
Loa Loa (eye worm) hypothetical protein 0.0419 1 1
Plasmodium falciparum macrophage migration inhibitory factor 0.0337 0.7987 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0034 0.0589 0.7519
Giardia lamblia Macrophage migration inhibitory factor 0.0337 0.7987 1
Leishmania major DNA polymerase kappa, putative 0.0021 0.0265 0.0202
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0337 0.7987 1
Brugia malayi Bm-MIF-1, identical 0.0337 0.7987 0.7987
Onchocerca volvulus Protein ultraspiracle homolog 0.001 0 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0748 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0041 0.0748 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0156 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.0016 0.0156 0.0792
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0265 0.2481
Echinococcus granulosus dna polymerase eta 0.0014 0.0106 0.1411

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 382 uM Agonist activity in human platelet aggregation ChEMBL. No reference
ED50 (functional) = 382 uM Agonist activity in human platelet aggregation ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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