Detailed information for compound 1830781

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1616.81 | Formula: C79H109N17O20
  • H donors: 21 H acceptors: 19 LogP: -3.85 Rotable bonds: 61
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCC[C@@H](C(=O)N[C@@H](C(=O)N[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)C)[C@H](CC)C)C(C)C)CCC(=O)O)Cc1ccccc1)CCN)NC(=O)[C@@H](NC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](C(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2)CCN)CO)CO
  • InChi: 1S/C79H109N17O20/c1-8-43(6)66(77(112)85-44(7)78(113)114)95-76(111)64(41(2)3)94-70(105)54(26-27-63(100)101)87-71(106)58(34-45-18-10-9-11-19-45)91-69(104)57(30-33-82)88-68(103)56(29-32-81)89-74(109)61(39-98)93-72(107)59(35-46-36-83-53-25-17-16-20-47(46)53)92-73(108)60(38-97)86-62(99)37-84-67(102)55(28-31-80)90-75(110)65(42(4)5)96-79(115)116-40-52-50-23-14-12-21-48(50)49-22-13-15-24-51(49)52/h9-25,36,41-44,52,54-61,64-66,83,97-98H,8,26-35,37-40,80-82H2,1-7H3,(H,84,102)(H,85,112)(H,86,99)(H,87,106)(H,88,103)(H,89,109)(H,90,110)(H,91,104)(H,92,108)(H,93,107)(H,94,105)(H,95,111)(H,96,115)(H,100,101)(H,113,114)/t43-,44-,54-,55+,56-,57+,58-,59+,60+,61-,64-,65+,66+/m0/s1
  • InChiKey: SWZWUNILWPYIQU-LVDBLVHASA-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
Echinococcus granulosus protein kinase C gamma type 0.1283 0.8877 0.8772
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0223 0.132 0.0509
Echinococcus multilocularis RNA directed DNA polymerase 0.1027 0.7056 0.6781
Entamoeba histolytica hypothetical protein 0.0157 0.0855 0.6477
Echinococcus multilocularis serine:threonine protein kinase 38 0.0223 0.132 0.0509
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0162 0.0889 0.0037
Echinococcus granulosus C2 calcium dependent membrane targeting 0.019 0.1088 0.0255
Entamoeba histolytica diacylglycerol kinase, putative 0.0157 0.0855 0.6477
Onchocerca volvulus 0.019 0.1088 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0223 0.132 0.0509
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0223 0.132 0.0635
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Echinococcus granulosus NDR protein kinase 0.0223 0.132 0.0509
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0223 0.132 0.0509
Entamoeba histolytica protein kinase, putative 0.0223 0.132 1
Loa Loa (eye worm) hypothetical protein 0.019 0.1088 0.0318
Entamoeba histolytica protein kinase, putative 0.0223 0.132 1
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.1065 0.7324 0.8832
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0223 0.132 0.0509
Brugia malayi Hr1 repeat family protein 0.0223 0.132 0.0613
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0162 0.0889 0.0045
Loa Loa (eye worm) AGC/NDR protein kinase 0.0223 0.132 0.0635
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Echinococcus granulosus protein kinase c iota type 0.038 0.2443 0.1736
Brugia malayi C1-like domain containing protein 0.0162 0.0889 0.0045
Schistosoma mansoni serine/threonine protein kinase 0.144 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0162 0.0889 0.0037
Schistosoma mansoni atypical protein kinase C 0.038 0.2443 0.1736
Schistosoma mansoni serine/threonine protein kinase 0.0223 0.132 0.0509
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0223 0.132 0.0509
Trypanosoma brucei rac serine-threonine kinase, putative 0.0223 0.132 0.5
Entamoeba histolytica protein kinase, putative 0.0223 0.132 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0223 0.132 0.0509
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0162 0.0889 0.0037
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0223 0.132 0.0635
Brugia malayi Protein kinase domain containing protein 0.0223 0.132 0.0613
Echinococcus multilocularis Protein kinase C, brain isozyme 0.144 1 1
Brugia malayi protein kinase C II. 0.0413 0.2676 0.2399
Echinococcus granulosus unc 13 munc13 0.019 0.1088 0.0255
Brugia malayi Protein kinase c protein 2 0.1222 0.8446 1
Schistosoma mansoni serine/threonine protein kinase 0.0223 0.132 0.0509
Schistosoma mansoni protein kinase C mu 0.0162 0.0889 0.0037
Entamoeba histolytica diacylglycerol kinase, putative 0.0157 0.0855 0.6477
Schistosoma mansoni serine/threonine protein kinase 0.0223 0.132 0.0509
Toxoplasma gondii AGC kinase 0.0223 0.132 1
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Schistosoma mansoni serine/threonine protein kinase 0.0223 0.132 0.0509
Loa Loa (eye worm) hypothetical protein 0.1185 0.8179 1
Schistosoma mansoni protein kinase C 0.019 0.1088 0.0255
Echinococcus multilocularis protein kinase c iota type 0.038 0.2443 0.1736
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.1027 0.7056 0.6781
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Echinococcus granulosus protein kinase c epsilon type 0.0413 0.2676 0.1991
Brugia malayi Protein kinase domain containing protein 0.0162 0.0889 0.0045
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0223 0.132 0.0509
Entamoeba histolytica protein kinase, putative 0.0223 0.132 1
Echinococcus multilocularis protein kinase c epsilon type 0.0413 0.2676 0.1991
Brugia malayi p70 ribosomal S6 kinase beta 0.0223 0.132 0.0613
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0223 0.132 0.0509
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0162 0.0889 0.0047
Brugia malayi Protein kinase domain containing protein 0.0223 0.132 0.0613
Brugia malayi protein kinase C3,putative 0.0162 0.0889 0.0045
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Loa Loa (eye worm) hypothetical protein 0.1027 0.7056 0.8467
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0223 0.132 0.0635
Loa Loa (eye worm) hypothetical protein 0.0223 0.132 0.0635
Schistosoma mansoni serine/threonine protein kinase 0.0413 0.2676 0.1991
Echinococcus multilocularis serine threonine protein kinase 0.1283 0.8877 0.8772
Schistosoma mansoni serine/threonine protein kinase 0.0162 0.0889 0.0037
Echinococcus multilocularis serine:threonine protein kinase N2 0.0223 0.132 0.0509
Trichomonas vaginalis AGC family protein kinase 0.0223 0.132 1
Brugia malayi Protein kinase domain containing protein 0.0223 0.132 0.0613
Loa Loa (eye worm) AGC/AKT protein kinase 0.0223 0.132 0.0635
Schistosoma mansoni serine/threonine kinase 0.0223 0.132 0.0509
Schistosoma mansoni unc-13 (munc13) 0.019 0.1088 0.0255
Echinococcus multilocularis unc 13 (munc13) 0.019 0.1088 0.0255
Schistosoma mansoni serine/threonine protein kinase 0.144 1 1
Echinococcus granulosus RNA directed DNA polymerase 0.1027 0.7056 0.6781
Schistosoma mansoni unc-13 (munc13) 0.019 0.1088 0.0255
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.019 0.1088 0.0255
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0162 0.0889 0.0047
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0223 0.132 0.0635
Loa Loa (eye worm) AGC/PKN protein kinase 0.0223 0.132 0.0635
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0909 0.621 0.5856
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0413 0.2676 0.2486

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 6.25 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 assessed as growth inhibition by broth dilution method ChEMBL. 24479847

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

No literature references available for this target.

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