Detailed information for compound 440103

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 699.92 | Formula: C38H61N5O7
  • H donors: 5 H acceptors: 7 LogP: 5.27 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1C[C@H]2[C@@H](N1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)C1(O)CCCC1)CCCC2
  • InChi: 1S/C38H61N5O7/c1-5-13-26(30(44)34(47)39-25-18-19-25)40-32(45)28-22-24-16-9-10-17-27(24)43(28)35(48)31(37(2,3)4)42-33(46)29(23-14-7-6-8-15-23)41-36(49)38(50)20-11-12-21-38/h23-29,31,50H,5-22H2,1-4H3,(H,39,47)(H,40,45)(H,41,49)(H,42,46)/t24-,26-,27-,28-,29-,31+/m0/s1
  • InChiKey: DLBFUIMQYKOJSO-VGDDSONJSA-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
Toxoplasma gondii histone deacetylase HDAC3 0.0143 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0143 1 0.5
Echinococcus granulosus Tolloid protein 1 0.0141 0.9742 0.973
Loa Loa (eye worm) hypothetical protein 0.0045 0.0446 0.0446
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0141 0.9742 0.9742
Echinococcus granulosus histone deacetylase 7 0.0054 0.1256 0.0848
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0143 1 0.5
Plasmodium falciparum histone deacetylase 1 0.0143 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0054 0.1256 0.1256
Echinococcus multilocularis histone deacetylase 7 0.0054 0.1256 0.0848
Echinococcus multilocularis histone deacetylase 0.0054 0.1256 0.0848
Giardia lamblia Histone deacetylase 0.0143 1 0.5
Trypanosoma cruzi histone deacetylase 1, putative 0.0143 1 1
Brugia malayi Fibulin-1 precursor 0.0045 0.0446 0.0446
Plasmodium vivax histone deacetylase 1, putative 0.0143 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.0054 0.1256 0.1256
Echinococcus granulosus histone deacetylase 6 0.0054 0.1256 0.0848
Toxoplasma gondii histone deacetylase HDAC1 0.0054 0.1256 0.0848
Brugia malayi Calcium binding EGF domain containing protein 0.0045 0.0446 0.0446
Loa Loa (eye worm) hypothetical protein 0.0054 0.1256 0.1256
Echinococcus multilocularis histone deacetylase 1 0.0143 1 1
Echinococcus multilocularis histone deacetylase 3 0.0143 1 1
Echinococcus multilocularis histone deacetylase 8 0.0054 0.1256 0.0848
Leishmania major histone deacetylase, putative 0.0143 1 1
Schistosoma mansoni histone deacetylase hda2 0.0054 0.1256 0.1256
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0143 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.1609 0.1609
Loa Loa (eye worm) hypothetical protein 0.0143 1 1
Schistosoma mansoni histone deacetylase 1 2 3 0.0054 0.1256 0.1256
Echinococcus granulosus histone deacetylase 6 0.0054 0.1256 0.0848
Loa Loa (eye worm) histone deacetylase 11 0.0054 0.1256 0.1256
Schistosoma mansoni histone deacetylase 4 5 0.0054 0.1256 0.1256
Trichomonas vaginalis histone deacetylase, putative 0.0143 1 0.5
Echinococcus granulosus histone deacetylase 6 0.0054 0.1256 0.0848
Brugia malayi Histone deacetylase family protein 0.0054 0.1256 0.1256
Trichomonas vaginalis histone deacetylase, putative 0.0143 1 0.5
Brugia malayi histone deacetylase 11 0.0054 0.1256 0.1256
Echinococcus granulosus histone deacetylase 1 0.0143 1 1
Toxoplasma gondii histone deacetylase HDAC2 0.0143 1 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0054 0.1256 1
Toxoplasma gondii histone deacetylase HDAC5 0.0054 0.1256 0.0848
Echinococcus multilocularis Tolloid protein 1 0.0141 0.9742 0.973
Echinococcus multilocularis histone deacetylase 6 0.0054 0.1256 0.0848
Brugia malayi Histone deacetylase 1 0.0143 1 1
Echinococcus multilocularis histone deacetylase 6 0.0054 0.1256 0.0848
Schistosoma mansoni histone deacetylase 0.0143 1 1
Leishmania major histone deacetylase, putative 0.0143 1 1
Entamoeba histolytica histone deacetylase, putative 0.0143 1 0.5
Loa Loa (eye worm) AStacin protease 0.0088 0.4599 0.4599
Echinococcus granulosus histone deacetylase 8 0.0054 0.1256 0.0848
Trichomonas vaginalis histone deacetylase, putative 0.0143 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0135 0.9184 0.9184
Loa Loa (eye worm) histone deacetylase 0.0054 0.1256 0.1256
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0141 0.9742 0.9742
Trypanosoma cruzi histone deacetylase 1, putative 0.0143 1 1
Schistosoma mansoni histone deacetylase 0.0143 1 1
Echinococcus multilocularis histone deacetylase 6 0.0054 0.1256 0.0848
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0045 0.0446 0.0446
Schistosoma mansoni histone deacetylase hda2 0.0054 0.1256 0.1256
Brugia malayi histone deacetylase 1 (HD1) 0.0143 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0143 1 0.5
Toxoplasma gondii histone deacetylase HDAC4 0.0054 0.1256 0.0848
Echinococcus granulosus histone deacetylase 3 0.0143 1 1
Echinococcus granulosus histone deacetylase 0.0054 0.1256 0.0848
Loa Loa (eye worm) histone deacetylase 1 0.0143 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0143 1 0.5
Trypanosoma brucei histone deacetylase 1 0.0143 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0143 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0143 1 0.5
Brugia malayi Histone deacetylase family protein 0.0054 0.1256 0.1256

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) > 100 uM Cytotoxicity against Huh7 cells by MTS assay ChEMBL. 17482818
IC50 (functional) = 1.6 uM Inhibition of HCV replicon RNA production in HUh7 cells ChEMBL. 17482818
Ki (binding) = 0.64 uM Inhibition of HCV NS3 4A protease ChEMBL. 17482818
Selectivity index (functional) > 64 Selectivity index, ratio of CC50 for Huh7cells to IC50 for HCV ChEMBL. 17482818

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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