Detailed information for compound 1810781

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2372.54 | Formula: C96H34N8Na16O40Zn
  • H donors: 18 H acceptors: 38 LogP: 11.47 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 3
  • SMILES: [O-]C(=O)c1cc(cc(c1)C(=O)[O-])Oc1cc2C3=N/C(=N\c4[nH]c(c5c4cc(Oc4cc(cc(c4)C(=O)[O-])C(=O)[O-])c(c5)Oc4cc(cc(c4)C(=O)[O-])C(=O)[O-])/N=C/4\N=C(/N=c/5\[nH]/c(=N\3)/c3cc(Oc6cc(cc(c6)C(=O)[O-])C(=O)[O-])c(cc53)Oc3cc(cc(c3)C(=O)[O-])C(=O)[O-])c3cc(Oc5cc(cc(c5)C(=O)[O-])C(=O)[O-])c(cc43)Oc3cc(cc(c3)C(=O)[O-])C(=O)[O-])/c2cc1Oc1cc(cc(c1)C(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Zn]
  • InChi: 1S/C96H50N8O40.16Na.Zn/c105-81(106)33-1-34(82(107)108)10-49(9-33)137-65-25-57-58(26-66(65)138-50-11-35(83(109)110)2-36(12-50)84(111)112)74-97-73(57)101-75-59-27-67(139-51-13-37(85(113)114)3-38(14-51)86(115)116)68(140-52-15-39(87(117)118)4-40(16-52)88(119)120)28-60(59)77(98-75)103-79-63-31-71(143-55-21-45(93(129)130)7-46(22-55)94(131)132)72(144-56-23-47(95(133)134)8-48(24-56)96(135)136)32-64(63)80(100-79)104-78-62-30-70(142-54-19-43(91(125)126)6-44(20-54)92(127)128)69(29-61(62)76(99-78)102-74)141-53-17-41(89(121)122)5-42(18-53)90(123)124;;;;;;;;;;;;;;;;;/h1-32H,(H,105,106)(H,107,108)(H,109,110)(H,111,112)(H,113,114)(H,115,116)(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,133,134)(H,135,136)(H2,97,98,99,100,101,102,103,104);;;;;;;;;;;;;;;;;/q;16*+1;/p-16
  • InChiKey: IRDDOOMWDJNRFJ-UHFFFAOYSA-A  


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
Trypanosoma cruzi Protein kinase B 0.0427 0.659 0.5
Echinococcus granulosus protein kinase c iota type 0.022 0.3315 0.5004
Schistosoma mansoni atypical protein kinase C 0.022 0.3315 0.5004
Trichomonas vaginalis AGC family protein kinase 0.0643 1 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0427 0.659 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.009 0.1249 0.1853
Echinococcus multilocularis 0.0051 0.0639 0.0922
Entamoeba histolytica protein kinase 2, putative 0.0427 0.659 0.4899
Loa Loa (eye worm) hypothetical protein 0.022 0.3315 0.3315
Schistosoma mansoni tyrosine kinase 0.0166 0.2458 0.3697
Loa Loa (eye worm) AGC/PKN protein kinase 0.022 0.3315 0.3315
Trichomonas vaginalis AGC family protein kinase 0.0643 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0166 0.2458 0.2458
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0054 0.068 0.0984
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0427 0.659 0.5
Schistosoma mansoni serine/threonine-protein kinase 0.0427 0.659 1
Schistosoma mansoni tyrosine kinase 0.0088 0.1219 0.1807
Schistosoma mansoni serine/threonine kinase 0.022 0.3315 0.5004
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0054 0.068 0.0984
Entamoeba histolytica PH domain containing protein kinase, putative 0.0427 0.659 0.4899
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.022 0.3315 0.5004
Echinococcus granulosus insulin receptor 0.0054 0.068 0.0984
Schistosoma mansoni serine/threonine protein kinase 0.022 0.3315 0.5004
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.022 0.3315 0.5004
Echinococcus granulosus Protein kinase C brain isozyme 0.022 0.3315 0.5004
Brugia malayi Protein kinase domain containing protein 0.0643 1 1
Echinococcus granulosus twitchin 0.0018 0.011 0.0115
Trichomonas vaginalis AGC family protein kinase 0.022 0.3315 0.0111
Schistosoma mansoni serine/threonine-protein kinase 0.0427 0.659 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0422 0.6515 0.9885
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0427 0.659 0.5
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0427 0.659 1
Trichomonas vaginalis AGC family protein kinase 0.0643 1 1
Entamoeba histolytica protein kinase, putative 0.0643 1 1
Echinococcus granulosus epidermal growth factor receptor 0.009 0.1249 0.1853
Echinococcus multilocularis nervana 2 0.0422 0.6515 0.9885
Echinococcus multilocularis epidermal growth factor receptor 0.0166 0.2458 0.3697
Loa Loa (eye worm) hypothetical protein 0.0016 0.0088 0.0088
Trichomonas vaginalis AGC family protein kinase 0.022 0.3315 0.0111
Schistosoma mansoni serine/threonine protein kinase 0.022 0.3315 0.5004
Echinococcus granulosus epidermal growth factor receptor 0.0166 0.2458 0.3697
Echinococcus multilocularis roundabout 2 0.0016 0.0088 0.0081
Schistosoma mansoni serine/threonine protein kinase 0.022 0.3315 0.5004
Echinococcus multilocularis Glutaredoxin protein 5 0.0422 0.6515 0.9885
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.022 0.3315 0.3315
Schistosoma mansoni tyrosine kinase 0.009 0.1249 0.1853
Echinococcus granulosus serine threonine protein kinase nrc 0.0427 0.659 1
Echinococcus granulosus roundabout 2 0.0016 0.0088 0.0081
Schistosoma mansoni tyrosine kinase 0.0088 0.1219 0.1807
Trichomonas vaginalis AGC family protein kinase 0.0643 1 1
Toxoplasma gondii AGC kinase 0.0643 1 0.5
Echinococcus multilocularis epidermal growth factor receptor 0.009 0.1249 0.1853
Brugia malayi Furin-like cysteine rich region family protein 0.0166 0.2458 0.1908
Trichomonas vaginalis AGC family protein kinase 0.0643 1 1
Echinococcus multilocularis protein kinase c epsilon type 0.022 0.3315 0.5004
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0014 0.0046 0.0018
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.022 0.3315 0.3315
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0422 0.6515 0.9885
Echinococcus multilocularis serine:threonine protein kinase N2 0.022 0.3315 0.5004
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.022 0.3315 0.5004
Schistosoma mansoni tyrosine kinase 0.0088 0.1219 0.1807
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0427 0.659 0.5
Trypanosoma brucei rac serine-threonine kinase, putative 0.0643 1 0.5
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.022 0.3315 0.3315
Echinococcus granulosus NDR protein kinase 0.022 0.3315 0.5004
Brugia malayi Immunoglobulin I-set domain containing protein 0.0168 0.2495 0.1947
Trichomonas vaginalis AGC family protein kinase 0.0643 1 1
Onchocerca volvulus Tyrosine kinase homolog 0.0157 0.232 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0046 0.0046
Loa Loa (eye worm) TK/INSR protein kinase 0.0054 0.068 0.068
Echinococcus multilocularis rac serine:threonine kinase 0.0427 0.659 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.022 0.3315 0.5004
Echinococcus granulosus protein kinase c epsilon type 0.022 0.3315 0.5004
Schistosoma mansoni tyrosine kinase 0.0054 0.068 0.0984
Giardia lamblia Kinase, AGC PKA 0.0427 0.659 0.5
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0643 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0168 0.2495 0.2495
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.022 0.3315 0.5004
Echinococcus multilocularis serine:threonine protein kinase N2 0.022 0.3315 0.5004
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.022 0.3315 0.3315
Schistosoma mansoni tyrosine kinase 0.0054 0.068 0.0984
Schistosoma mansoni serine/threonine protein kinase 0.022 0.3315 0.5004
Echinococcus granulosus nervana 2 0.0422 0.6515 0.9885
Echinococcus multilocularis insulin receptor 0.0054 0.068 0.0984
Schistosoma mansoni tyrosine kinase 0.009 0.1249 0.1853
Echinococcus granulosus Glutaredoxin protein 5 0.0422 0.6515 0.9885
Schistosoma mansoni cell adhesion molecule 0.0014 0.0046 0.0018
Entamoeba histolytica protein kinase, putative 0.0643 1 1
Schistosoma mansoni serine/threonine protein kinase 0.022 0.3315 0.5004
Brugia malayi Hr1 repeat family protein 0.022 0.3315 0.2827
Trichomonas vaginalis AGC family protein kinase 0.022 0.3315 0.0111
Schistosoma mansoni serine/threonine protein kinase 0.022 0.3315 0.5004
Brugia malayi Protein kinase domain containing protein 0.022 0.3315 0.2827
Entamoeba histolytica protein kinase, putative 0.0643 1 1
Loa Loa (eye worm) AGC/NDR protein kinase 0.022 0.3315 0.3315
Schistosoma mansoni serine/threonine protein kinase 0.022 0.3315 0.5004
Brugia malayi Protein kinase domain containing protein 0.022 0.3315 0.2827
Trichomonas vaginalis AGC family protein kinase 0.022 0.3315 0.0111
Echinococcus granulosus serine/threonine protein kinase 0.0427 0.659 1
Echinococcus multilocularis protein kinase c iota type 0.022 0.3315 0.5004
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.022 0.3315 0.5004
Entamoeba histolytica PH domain containing protein kinase, putative 0.0427 0.659 0.4899
Loa Loa (eye worm) AGC/AKT protein kinase 0.0643 1 1
Echinococcus multilocularis serine threonine protein kinase 0.022 0.3315 0.5004
Brugia malayi protein kinase C II. 0.022 0.3315 0.2827
Trichomonas vaginalis AGC family protein kinase 0.0643 1 1
Echinococcus granulosus protein kinase C gamma type 0.022 0.3315 0.5004
Echinococcus multilocularis nervana 2 0.0422 0.6515 0.9885
Echinococcus granulosus serine:threonine protein kinase N2 0.022 0.3315 0.5004
Loa Loa (eye worm) hypothetical protein 0.0016 0.0088 0.0088
Echinococcus multilocularis Protein kinase C, brain isozyme 0.022 0.3315 0.5004
Echinococcus granulosus nervana 2 0.0422 0.6515 0.9885
Echinococcus multilocularis serine:threonine protein kinase 38 0.022 0.3315 0.5004
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0427 0.659 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 4.5 uM Inhibitory conentration of the compound was measured against human HEp2 cells; upon exposure to light (1 J/cm**2) ChEMBL. 15715471
Viability (functional) = 80 % Percent of cell viabillity for the compound was measured in human HEp2 cells ChEMBL. 15715471

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15715471

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

No literature references available for this target.

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