Detailed information for compound 435404

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 774.925 | Formula: C40H50N6O8S
  • H donors: 4 H acceptors: 7 LogP: 6.43 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H]2N(C1)C(=O)[C@@H](CCCCCC=C[C@@H]1[C@](NC2=O)(C1)C(=O)O)NC(=O)OC1CCCC1)c1csc(n1)NC(C)C
  • InChi: 1S/C40H50N6O8S/c1-23(2)41-38-43-32(22-55-38)31-19-34(28-16-15-26(52-3)17-30(28)42-31)53-27-18-33-35(47)45-40(37(49)50)20-24(40)11-7-5-4-6-8-14-29(36(48)46(33)21-27)44-39(51)54-25-12-9-10-13-25/h7,11,15-17,19,22-25,27,29,33H,4-6,8-10,12-14,18,20-21H2,1-3H3,(H,41,43)(H,44,51)(H,45,47)(H,49,50)/b11-7+/t24-,27-,29+,33+,40-/m1/s1
  • InChiKey: PJZPDFUUXKKDNB-XMCUAKTQSA-N  

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
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0108 0 0.5
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.3731 1 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0427 0.0878 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0321 0.0586 1
Onchocerca volvulus 0.0321 0.0586 0.0725
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0321 0.0586 1
Leishmania major macrophage migration inhibitory factor-like protein 0.3731 1 1
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1592 0.4094 0.4094
Loa Loa (eye worm) macrophage migration inhibitory factor 0.3731 1 1
Brugia malayi hypothetical protein 0.0121 0.0036 0.0036
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0108 0 0.5
Echinococcus multilocularis 6 phosphofructokinase 0.0108 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0321 0.0586 0.0586
Trichomonas vaginalis conserved hypothetical protein 0.3731 1 1
Loa Loa (eye worm) hypothetical protein 0.0427 0.0878 0.0878
Giardia lamblia Macrophage migration inhibitory factor 0.3731 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0317 0.0575 0.0575
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.3731 1 1
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.3731 1 0.5
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0427 0.0878 0.0878
Loa Loa (eye worm) hypothetical protein 0.0218 0.0302 0.0302
Trypanosoma brucei C-8 sterol isomerase, putative 0.0427 0.0878 1
Loa Loa (eye worm) hypothetical protein 0.0321 0.0586 0.0586
Mycobacterium ulcerans 6-phosphofructokinase 0.0108 0 0.5
Leishmania major C-8 sterol isomerase-like protein 0.0427 0.0878 0.0878
Plasmodium falciparum macrophage migration inhibitory factor 0.3731 1 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.1592 0.4094 0.4094
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0108 0 0.5
Brugia malayi Trypsin family protein 0.0321 0.0586 0.0586
Plasmodium vivax macrophage migration inhibitory factor, putative 0.3731 1 0.5
Echinococcus granulosus 6 phosphofructokinase 0.0108 0 0.5
Onchocerca volvulus 0.0964 0.2362 1
Leishmania major macrophage migration inhibitory factor-like protein 0.3731 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.3 nM Inhibition of HCV 1a NS3 protease ChEMBL. 17113777
Ki (binding) = 0.66 nM Inhibition of HCV 1b NS3 protease ChEMBL. 17113777

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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