Detailed information for compound 1848900

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1747.07 | Formula: C72H135N35O16
  • H donors: 28 H acceptors: 16 LogP: -13.16 Rotable bonds: 80
    Rule of 5 violations (Lipinski): 4
  • SMILES: NCCCC[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)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCC(=O)N)CCCNC(=N)N)CCCNC(=N)N)CCCNC(=N)N)CCC(=O)N)CCCNC(=N)N)CCCN/C(=N/CC)/N)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CN)CCCNC(=N)N)CCCCN
  • InChi: 1S/C72H135N35O16/c1-2-89-72(88)95-36-11-21-45(99-57(113)42(16-4-6-30-74)98-56(112)41(15-3-5-29-73)97-55(111)40(96-54(110)39-75)17-7-31-90-67(78)79)59(115)100-44(19-9-33-92-69(82)83)60(116)103-47(25-27-52(76)108)62(118)102-43(18-8-32-91-68(80)81)58(114)101-46(20-10-34-93-70(84)85)61(117)104-48(22-12-35-94-71(86)87)64(120)107-38-14-24-51(107)65(121)106-37-13-23-50(106)63(119)105-49(66(122)123)26-28-53(77)109/h40-51H,2-39,73-75H2,1H3,(H2,76,108)(H2,77,109)(H,96,110)(H,97,111)(H,98,112)(H,99,113)(H,100,115)(H,101,114)(H,102,118)(H,103,116)(H,104,117)(H,105,119)(H,122,123)(H4,78,79,90)(H4,80,81,91)(H4,82,83,92)(H4,84,85,93)(H4,86,87,94)(H3,88,89,95)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1
  • InChiKey: IUGUAINHBZRNHI-JTNSDRKUSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein arginine methyltransferase 8 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense arginine N-methyltransferase, putative Get druggable targets OG5_127422 All targets in OG5_127422
Trichomonas vaginalis protein arginine N-methyltransferase, putative Get druggable targets OG5_127422 All targets in OG5_127422
Echinococcus granulosus protein arginine methyltransferase Get druggable targets OG5_127422 All targets in OG5_127422
Schistosoma mansoni protein arginine N-methyltransferase 1 Get druggable targets OG5_127422 All targets in OG5_127422
Schistosoma mansoni protein arginine N-methyltransferase 1 Get druggable targets OG5_127422 All targets in OG5_127422
Leishmania braziliensis arginine N-methyltransferase-like protein Get druggable targets OG5_127422 All targets in OG5_127422
Echinococcus multilocularis protein arginine methyltransferase Get druggable targets OG5_127422 All targets in OG5_127422
Toxoplasma gondii histone arginine methyltransferase PRMT1 Get druggable targets OG5_127422 All targets in OG5_127422
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127422 All targets in OG5_127422
Leishmania donovani arginine N-methyltransferase-like protein Get druggable targets OG5_127422 All targets in OG5_127422
Plasmodium knowlesi protein arginine N-methyltransferase 1, putative Get druggable targets OG5_127422 All targets in OG5_127422
Theileria parva arginine N-methyltransferase, putative Get druggable targets OG5_127422 All targets in OG5_127422
Trypanosoma congolense arginine N-methyltransferase Get druggable targets OG5_127422 All targets in OG5_127422
Cryptosporidium parvum arginine n-methyltransferase Get druggable targets OG5_127422 All targets in OG5_127422
Babesia bovis conserved hypothetical protein Get druggable targets OG5_127422 All targets in OG5_127422
Candida albicans hnRNP methyltransferase. Get druggable targets OG5_127422 All targets in OG5_127422
Trypanosoma congolense arginine N-methyltransferase, putative Get druggable targets OG5_127422 All targets in OG5_127422
Leishmania infantum arginine N-methyltransferase-like protein Get druggable targets OG5_127422 All targets in OG5_127422
Echinococcus granulosus protein arginine N methyltransferase 8 Get druggable targets OG5_127422 All targets in OG5_127422
Trypanosoma cruzi arginine N-methyltransferase, putative Get druggable targets OG5_127422 All targets in OG5_127422
Schistosoma japonicum ko:K00599 prmt1; protein arginine methyltransferase 1 [EC:2.1.1.-], putative Get druggable targets OG5_127422 All targets in OG5_127422
Trichomonas vaginalis protein arginine N-methyltransferase, putative Get druggable targets OG5_127422 All targets in OG5_127422
Plasmodium falciparum protein arginine N-methyltransferase 1 Get druggable targets OG5_127422 All targets in OG5_127422
Plasmodium berghei protein arginine N-methyltransferase 1, putative Get druggable targets OG5_127422 All targets in OG5_127422
Leishmania mexicana arginine N-methyltransferase-like protein Get druggable targets OG5_127422 All targets in OG5_127422
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127422 All targets in OG5_127422
Trypanosoma brucei Protein arginine N-methyltransferase 1 catalytic subunit Get druggable targets OG5_127422 All targets in OG5_127422
Echinococcus multilocularis protein arginine N methyltransferase 8 Get druggable targets OG5_127422 All targets in OG5_127422
Leishmania major arginine N-methyltransferase-like protein Get druggable targets OG5_127422 All targets in OG5_127422
Trichomonas vaginalis protein arginine N-methyltransferase, putative Get druggable targets OG5_127422 All targets in OG5_127422
Cryptosporidium hominis ARF GAP-like zinc finger-containing protein (ZIGA2) Get druggable targets OG5_127422 All targets in OG5_127422
Trypanosoma cruzi arginine N-methyltransferase, putative Get druggable targets OG5_127422 All targets in OG5_127422
Entamoeba histolytica hypothetical protein Get druggable targets OG5_127422 All targets in OG5_127422
Neospora caninum hypothetical protein Get druggable targets OG5_127422 All targets in OG5_127422
Entamoeba histolytica arginine N-methyltransferase protein, putative Get druggable targets OG5_127422 All targets in OG5_127422
Brugia malayi hypothetical protein Get druggable targets OG5_127422 All targets in OG5_127422
Plasmodium vivax protein arginine N-methyltransferase 1, putative Get druggable targets OG5_127422 All targets in OG5_127422
Candida albicans hnRNP methyltransferase. Get druggable targets OG5_127422 All targets in OG5_127422
Plasmodium yoelii probable protein arginine n-methyltransferase Get druggable targets OG5_127422 All targets in OG5_127422
Schistosoma mansoni protein arginine N-methyltransferase 1 Get druggable targets OG5_127422 All targets in OG5_127422
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii histone arginine methyltransferase PRMT4/CARM1 protein arginine methyltransferase 8 385 aa 345 aa 33.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0071 0.4509 0.8303
Entamoeba histolytica protein kinase, putative 0.0106 0.9099 0.909
Entamoeba histolytica hypothetical protein 0.0058 0.2839 0.2765
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0071 0.4509 0.6497
Entamoeba histolytica protein kinase, putative 0.0113 1 1
Entamoeba histolytica arginine N-methyltransferase protein, putative 0.0058 0.2839 0.2765
Echinococcus granulosus protein arginine N methyltransferase 8 0.0037 0.0162 0.0114
Echinococcus multilocularis Glutaredoxin protein 5 0.007 0.4408 0.8113
Echinococcus granulosus nervana 2 0.007 0.4408 0.8113
Trichomonas vaginalis AGC family protein kinase 0.0113 1 1
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0037 0.0162 0.0162
Trichomonas vaginalis AGC family protein kinase 0.0113 1 1
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0037 0.0162 0.0162
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0071 0.4509 1
Echinococcus granulosus Glutaredoxin protein 5 0.007 0.4408 0.8113
Echinococcus granulosus serine/threonine protein kinase 0.0078 0.541 1
Echinococcus multilocularis protein arginine methyltransferase 0.0037 0.0162 0.0114
Brugia malayi p70 ribosomal S6 kinase beta 0.0106 0.9099 0.909
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0078 0.541 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0071 0.4509 0.8303
Trichomonas vaginalis AGC family protein kinase 0.0036 0.0101 0.0101
Trypanosoma brucei rac serine-threonine kinase, putative 0.0113 1 1
Trichomonas vaginalis AGC family protein kinase 0.0036 0.0101 0.0101
Trichomonas vaginalis AGC family protein kinase 0.0043 0.1002 0.1002
Trypanosoma cruzi Protein kinase B 0.0078 0.541 1
Entamoeba histolytica protein kinase 2, putative 0.0071 0.4509 0.4453
Entamoeba histolytica PH domain containing protein kinase, putative 0.0078 0.541 0.5363
Trichomonas vaginalis protein arginine N-methyltransferase, putative 0.0037 0.0162 0.0162
Leishmania major arginine N-methyltransferase-like protein 0.0037 0.0162 0.5
Entamoeba histolytica PH domain containing protein kinase, putative 0.0078 0.541 0.5363
Echinococcus multilocularis nervana 2 0.007 0.4408 0.8113
Entamoeba histolytica protein kinase, putative 0.0113 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.2839 0.2765
Giardia lamblia Kinase, AGC PKA 0.0071 0.4509 0.5
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.007 0.4408 0.8113
Trichomonas vaginalis AGC family protein kinase 0.0036 0.0101 0.0101
Toxoplasma gondii AGC kinase 0.0106 0.9099 1
Trichomonas vaginalis AGC family protein kinase 0.0113 1 1
Trichomonas vaginalis AGC family protein kinase 0.0113 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0078 0.541 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0071 0.4509 0.8303
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0071 0.4509 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0113 1 1
Schistosoma mansoni serine/threonine-protein kinase 0.0078 0.541 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0106 0.9099 0.909
Trichomonas vaginalis AGC family protein kinase 0.0113 1 1
Trichomonas vaginalis AGC family protein kinase 0.0113 1 1
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0037 0.0162 0.0114
Echinococcus granulosus nervana 2 0.007 0.4408 0.8113
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.007 0.4408 0.8113
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0037 0.0162 0.0114
Echinococcus multilocularis rac serine:threonine kinase 0.0078 0.541 1
Echinococcus granulosus protein arginine methyltransferase 0.0037 0.0162 0.0114
Brugia malayi hypothetical protein 0.0058 0.2839 0.2765
Trichomonas vaginalis AGC family protein kinase 0.0113 1 1
Echinococcus multilocularis protein arginine N methyltransferase 8 0.0037 0.0162 0.0114
Schistosoma mansoni protein arginine N-methyltransferase 1 0.0037 0.0162 0.0114
Echinococcus multilocularis nervana 2 0.007 0.4408 0.8113

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Activity at PRMT6 (unknown origin) using AdoMet assessed as formation of MMA and aDMA at 0.25 to 200 uM after 60 to 120 mins by LC-MS/MS analysis ChEMBL. No reference
Activity (binding) Activity at PRMT4 (unknown origin) using AdoMet assessed as formation of MMA and aDMA at 0.25 to 200 uM after 60 to 120 mins by LC-MS/MS analysis ChEMBL. No reference
Activity (binding) Activity at PRMT4 (unknown origin) using [methyl-14C]AdoMet at 0.25 to 200 uM after 60 to 120 mins by tricine gel electrophoresis ChEMBL. No reference
Activity (binding) Activity at PRMT1 (unknown origin) using AdoMet assessed as formation of MMA and aDMA at 0.25 to 200 uM after 60 to 120 mins by LC-MS/MS analysis ChEMBL. No reference
Activity (binding) Activity at PRMT1 (unknown origin) assessed as methylation of substituted arginines by LC-MS/MS analysis ChEMBL. No reference
Activity (binding) Activity at PRMT6 (unknown origin) assessed as methylation of substituted arginines by LC-MS/MS analysis ChEMBL. No reference
Activity (binding) Activity at PRMT6 (unknown origin) using [methyl-14C]AdoMet at 0.25 to 200 uM after 60 to 120 mins by tricine gel electrophoresis ChEMBL. No reference
Activity (binding) Activity at PRMT1 (unknown origin) using [methyl-14C]AdoMet at 0.25 to 200 uM after 60 to 120 mins by tricine gel electrophoresis ChEMBL. No reference
Ki (binding) = 4.29 uM Inhibition of PRMT1 (unknown origin) using AdoMet by Michaelis-Menten equation analysis ChEMBL. No reference
Ki (binding) = 31.3 uM Inhibition of PRMT6 (unknown origin) using AdoMet by Michaelis-Menten equation analysis ChEMBL. No reference
Km (binding) = 1.76 uM Activity at PRMT6 (unknown origin) up to 40 uM using AdoMet by Michaelis-Menten equation analysis ChEMBL. No reference
Km (binding) = 5.23 uM Activity at PRMT1 (unknown origin) up to 40 uM using AdoMet by Michaelis-Menten equation analysis ChEMBL. No reference
Vmax (binding) = 11.9 pmol/min Activity at PRMT6 (unknown origin) up to 40 uM using AdoMet by Michaelis-Menten equation analysis ChEMBL. No reference
Vmax (binding) = 91.2 pmol/min Activity at PRMT1 (unknown origin) up to 40 uM using AdoMet by Michaelis-Menten equation analysis ChEMBL. No reference

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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