Detailed information for compound 502898

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1252.38 | Formula: C53H73N17O15S2
  • H donors: 17 H acceptors: 17 LogP: -5.07 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 4
  • SMILES: NC(=O)CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)O)Cc1c[nH]c2c1cccc2)Cc1cnc[nH]1)Cc1cnc[nH]1)C)C(=O)O)C(C)C)C(C)C
  • InChi: 1S/C53H73N17O15S2/c1-24(2)42-51(82)64-33(10-11-39(55)71)47(78)67-37(15-41(73)74)50(81)65-34(12-27-16-58-32-9-7-6-8-30(27)32)46(77)59-19-40(72)63-35(13-28-17-56-22-60-28)49(80)66-36(14-29-18-57-23-61-29)48(79)62-26(5)44(75)68-38(53(84)85)21-87-86-20-31(54)45(76)69-43(25(3)4)52(83)70-42/h6-9,16-18,22-26,31,33-38,42-43,58H,10-15,19-21,54H2,1-5H3,(H2,55,71)(H,56,60)(H,57,61)(H,59,77)(H,62,79)(H,63,72)(H,64,82)(H,65,81)(H,66,80)(H,67,78)(H,68,75)(H,69,76)(H,70,83)(H,73,74)(H,84,85)/t26-,31-,33-,34-,35-,36-,37-,38-,42-,43-/m0/s1
  • InChiKey: MHILNNXTLFCFKY-QACIAEOJSA-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
Trichomonas vaginalis AGC family protein kinase 0.1522 0.9341 1
Echinococcus granulosus carbonic anhydrase 0.0779 0.4666 0.4666
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Schistosoma mansoni serine/threonine protein kinase 0.0267 0.1445 0.1445
Schistosoma mansoni serine/threonine-protein kinase 0.0525 0.3069 0.3069
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0267 0.1445 0.1445
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0041 0.0022 0.0022
Echinococcus multilocularis serine:threonine protein kinase 38 0.0267 0.1445 0.1445
Trichomonas vaginalis AGC family protein kinase 0.1522 0.9341 1
Loa Loa (eye worm) carbonic anhydrase 3 0.1626 1 1
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Trichomonas vaginalis 3-phosphoinositide dependent protein kinase-1, putative 0.0041 0.0022 0.0023
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1626 1 1
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0267 0.1445 0.1445
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0779 0.4666 0.4666
Entamoeba histolytica PH domain containing protein kinase, putative 0.0525 0.3069 0.3285
Entamoeba histolytica protein kinase, putative 0.0751 0.4492 0.4809
Leishmania major protein kinase, putative 0.0041 0.0022 0.0022
Brugia malayi protein kinase C II. 0.0267 0.1445 0.1445
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.0334 0.0334
Entamoeba histolytica protein kinase, putative 0.0267 0.1445 0.1547
Trypanosoma cruzi Serine/threonine-protein kinase NEK21, putative 0.0041 0.0022 0.0022
Trypanosoma cruzi Serine/threonine-protein kinase NEK21, putative 0.0041 0.0022 0.0022
Entamoeba histolytica protein kinase 2, putative 0.0504 0.2938 0.3145
Schistosoma mansoni serine/threonine protein kinase 0.0267 0.1445 0.1445
Schistosoma mansoni serine/threonine protein kinase 0.0267 0.1445 0.1445
Echinococcus multilocularis serine threonine protein kinase 0.0267 0.1445 0.1445
Loa Loa (eye worm) AGC/NDR protein kinase 0.0267 0.1445 0.1445
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.1626 1 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0041 0.0022 0.0023
Echinococcus granulosus protein kinase C gamma type 0.0267 0.1445 0.1445
Trypanosoma brucei rac serine-threonine kinase, putative 0.0772 0.4623 0.4623
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0334 0.0334
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0779 0.4666 0.4666
Echinococcus multilocularis 3 phosphoinositide dependent protein kinase 1 0.1522 0.9341 0.9341
Entamoeba histolytica PH domain containing protein kinase, putative 0.0041 0.0022 0.0023
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0504 0.2938 0.2938
Trypanosoma cruzi serine/threonine protein kinase, putative 0.0041 0.0022 0.0022
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0267 0.1445 0.1445
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0334 0.0334
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0334 0.0334
Leishmania major protein kinase, putative,serine/threonine protein kinase, putative 0.0041 0.0022 0.0022
Brugia malayi Protein kinase domain containing protein 0.0267 0.1445 0.1445
Trypanosoma cruzi Protein kinase B 0.0525 0.3069 0.3069
Brugia malayi Hr1 repeat family protein 0.0267 0.1445 0.1445
Leishmania major serine/threonine-protein kinase a, putative 0.0041 0.0022 0.0022
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0267 0.1445 0.1445
Schistosoma mansoni serine/threonine protein kinase 0.0267 0.1445 0.1445
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.0334 0.0334
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0751 0.4492 0.4492
Schistosoma mansoni serine/threonine protein kinase 0.0267 0.1445 0.1445
Entamoeba histolytica protein kinase, putative 0.0041 0.0022 0.0023
Trichomonas vaginalis AGC family protein kinase 0.0288 0.1576 0.1687
Trichomonas vaginalis AGC family protein kinase 0.0267 0.1445 0.1547
Brugia malayi Putative carbonic anhydrase 5 precursor 0.1626 1 1
Loa Loa (eye worm) hypothetical protein 0.0779 0.4666 0.4666
Echinococcus multilocularis carbonic anhydrase II 0.1626 1 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0772 0.4623 0.4623
Echinococcus granulosus NDR protein kinase 0.0267 0.1445 0.1445
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0037 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0779 0.4666 0.4666
Echinococcus multilocularis protein kinase c iota type 0.0267 0.1445 0.1445
Leishmania major folate/biopterin transporter, putative 0.0041 0.0022 0.0022
Trypanosoma cruzi Serine/threonine-protein kinase NEK17, putative 0.0041 0.0022 0.0022
Echinococcus granulosus carbonic anhydrase II 0.1626 1 1
Toxoplasma gondii AGC kinase 0.0751 0.4492 0.9626
Schistosoma mansoni serine/threonine protein kinase 0.0267 0.1445 0.1445
Loa Loa (eye worm) hypothetical protein 0.0779 0.4666 0.4666
Echinococcus granulosus protein kinase c epsilon type 0.0267 0.1445 0.1445
Loa Loa (eye worm) hypothetical protein 0.0779 0.4666 0.4666
Schistosoma mansoni carbonic anhydrase-related 0.0779 0.4666 0.4666
Trypanosoma cruzi Serine/threonine-protein kinase NEK17, putative 0.0041 0.0022 0.0022
Echinococcus granulosus 3-phosphoinositide-dependent protein kinase 1 0.1522 0.9341 0.9341
Echinococcus multilocularis Glutaredoxin protein 5 0.0484 0.2813 0.2813
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0484 0.2813 0.2813
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Trichomonas vaginalis AGC family protein kinase 0.0772 0.4623 0.4949
Echinococcus multilocularis nervana 2 0.0484 0.2813 0.2813
Trichomonas vaginalis AGC family protein kinase 0.1522 0.9341 1
Trichomonas vaginalis AGC family protein kinase 0.0772 0.4623 0.4949
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0267 0.1445 0.1445
Treponema pallidum exodeoxyribonuclease (exoA) 0.0037 0 0.5
Echinococcus multilocularis carbonic anhydrase 0.0779 0.4666 0.4666
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Trichomonas vaginalis AGC family protein kinase 0.0772 0.4623 0.4949
Toxoplasma gondii calcium dependent protein kinase CDPK7 0.0041 0.0022 0.0047
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0247 0.1321 0.1414
Schistosoma mansoni serine/threonine kinase 0.0267 0.1445 0.1445
Trichomonas vaginalis AGC family protein kinase 0.0772 0.4623 0.4949
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0334 0.0334
Echinococcus granulosus protein kinase c iota type 0.0267 0.1445 0.1445
Trichomonas vaginalis AGC family protein kinase 0.0267 0.1445 0.1547
Trypanosoma brucei serine/threonine-protein kinase NrkA 0.0041 0.0022 0.0022
Echinococcus multilocularis carbonic anhydrase 0.0779 0.4666 0.4666
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0041 0.0022 0.0022
Echinococcus multilocularis nervana 2 0.0484 0.2813 0.2813
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0334 0.0334
Schistosoma mansoni hypothetical protein 0.0779 0.4666 0.4666
Trichomonas vaginalis AGC family protein kinase 0.0267 0.1445 0.1547
Schistosoma mansoni carbonic anhydrase 0.0779 0.4666 0.4666
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1626 1 1
Trichomonas vaginalis ribosomal protein S6 kinase, 90kD, polypeptide, putative 0.0041 0.0022 0.0023
Trypanosoma brucei protein kinase, putative 0.0041 0.0022 0.0022
Plasmodium falciparum carbonic anhydrase 0.0779 0.4666 1
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0267 0.1445 0.1445
Trypanosoma cruzi NIMA-related kinase, putative 0.0041 0.0022 0.0022
Entamoeba histolytica p21-activated kinase 0.0041 0.0022 0.0023
Trichomonas vaginalis AGC family protein kinase 0.0772 0.4623 0.4949
Loa Loa (eye worm) AGC/PKN protein kinase 0.0267 0.1445 0.1445
Brugia malayi Protein kinase domain containing protein 0.0267 0.1445 0.1445
Plasmodium vivax calcium-dependent protein kinase 7, putative 0.0041 0.0022 0.0074
Schistosoma mansoni carbonic anhydrase-related 0.0779 0.4666 0.4666
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.1626 1 1
Trypanosoma cruzi serine/threonine-protein kinase NRKB, putative 0.0041 0.0022 0.0022
Entamoeba histolytica protein kinase, putative 0.0772 0.4623 0.4949
Brugia malayi Protein kinase domain containing protein 0.1522 0.9341 0.9341
Trypanosoma brucei carbonic anhydrase-like protein 0.1626 1 1
Echinococcus granulosus carbonic anhydrase 0.0779 0.4666 0.4666
Trypanosoma brucei Serine/threonine-protein kinase NEK21, putative 0.0041 0.0022 0.0022
Entamoeba histolytica hypothetical protein 0.0041 0.0022 0.0023
Trypanosoma brucei NEK family Serine/threonine-protein kinase, putative 0.0041 0.0022 0.0022
Trypanosoma brucei serine/threonine-protein kinase NRKB, putative 0.0041 0.0022 0.0022
Schistosoma mansoni atypical protein kinase C 0.0267 0.1445 0.1445
Echinococcus multilocularis protein kinase c epsilon type 0.0267 0.1445 0.1445
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0334 0.0334
Brugia malayi p70 ribosomal S6 kinase beta 0.0751 0.4492 0.4492
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.1522 0.9341 0.9341
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0779 0.4666 0.4666
Entamoeba histolytica protein kinase, putative 0.0041 0.0022 0.0023
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0484 0.2813 0.2813
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Entamoeba histolytica PH domain containing protein kinase, putative 0.0525 0.3069 0.3285
Echinococcus granulosus nervana 2 0.0484 0.2813 0.2813
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Loa Loa (eye worm) AGC/PDK1 protein kinase 0.1522 0.9341 0.9341
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0037 0 0.5
Trichomonas vaginalis AGC family protein kinase 0.0772 0.4623 0.4949
Echinococcus multilocularis carbonic anhydrase 0.0779 0.4666 0.4666
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0229 0.1207 1
Echinococcus multilocularis serine:threonine protein kinase N2 0.0267 0.1445 0.1445
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0525 0.3069 0.3069
Entamoeba histolytica PH domain containing protein kinase, putative 0.0041 0.0022 0.0023
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Schistosoma mansoni serine/threonine protein kinase 0.1522 0.9341 0.9341
Echinococcus granulosus nervana 2 0.0484 0.2813 0.2813
Entamoeba histolytica hypothetical protein 0.0041 0.0022 0.0023
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0267 0.1445 0.1445
Trypanosoma cruzi NIMA-related kinase, putative 0.0041 0.0022 0.0022
Echinococcus granulosus serine threonine protein kinase nrc 0.0504 0.2938 0.2938
Toxoplasma gondii hypothetical protein 0.0779 0.4666 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0041 0.0022 0.0023
Schistosoma mansoni serine/threonine protein kinase 0.0267 0.1445 0.1445
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0504 0.2938 1
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0267 0.1445 0.1445
Trypanosoma cruzi NEK family Serine/threonine-protein kinase, putative 0.0041 0.0022 0.0022
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Leishmania major carbonic anhydrase-like protein 0.1626 1 1
Schistosoma mansoni carbonic anhydrase-related 0.0779 0.4666 0.4666
Entamoeba histolytica protein kinase, putative 0.0772 0.4623 0.4949
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0334 0.0334
Echinococcus granulosus Protein kinase C brain isozyme 0.0267 0.1445 0.1445
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0504 0.2938 0.2938
Entamoeba histolytica protein kinase, putative 0.0041 0.0022 0.0023
Toxoplasma gondii protein kinase domain-containing protein 0.0041 0.0022 0.0047
Echinococcus multilocularis rac serine:threonine kinase 0.0525 0.3069 0.3069
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.1626 1 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0267 0.1445 0.1445
Plasmodium falciparum calcium-dependent protein kinase 7 0.0041 0.0022 0.0047
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Entamoeba histolytica protein kinase, putative 0.1522 0.9341 1
Entamoeba histolytica protein kinase, putative 0.0041 0.0022 0.0023
Entamoeba histolytica protein kinase, putative 0.0041 0.0022 0.0023
Brugia malayi Protein kinase domain containing protein 0.0772 0.4623 0.4623
Leishmania major protein kinase, putative 0.0041 0.0022 0.0022
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0779 0.4666 0.4666
Echinococcus granulosus Glutaredoxin protein 5 0.0484 0.2813 0.2813
Echinococcus granulosus carbonic anhydrase 0.0779 0.4666 0.4666
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0267 0.1445 0.1445
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0779 0.4666 0.4666
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0504 0.2938 0.2938
Echinococcus multilocularis serine:threonine protein kinase N2 0.0267 0.1445 0.1445
Trichomonas vaginalis AGC family protein kinase 0.0772 0.4623 0.4949
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0267 0.1445 0.1445
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0267 0.1445 0.1445
Brugia malayi phosphoinositide-dependent protein kinase I 0.1522 0.9341 0.9341
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0504 0.2938 0.6296
Loa Loa (eye worm) hypothetical protein 0.0267 0.1445 0.1445
Trichomonas vaginalis AGC family protein kinase 0.0041 0.0022 0.0023
Giardia lamblia Kinase, AGC PKA 0.0504 0.2938 1
Echinococcus granulosus serine/threonine protein kinase 0.0525 0.3069 0.3069
Schistosoma mansoni serine/threonine-protein kinase 0.0525 0.3069 0.3069

Activities

Activity type Activity value Assay description Source Reference
logIC50 (binding) = -0.767 Inhibition of C3b activation relative to compstatin (unknown origin) ChEMBL. 17188878

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

1 literature reference was collected for this gene.

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