Detailed information for compound 21977

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 781.895 | Formula: C39H55N7O10
  • H donors: 8 H acceptors: 10 LogP: 2.38 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)N(Cc1ccccc1)Cc1ccccc1)CC(=O)N)CC(=O)O)C
  • InChi: 1S/C39H55N7O10/c1-22(2)17-29(38(54)55)43-35(51)28(19-31(48)49)41-34(50)27(18-30(40)47)42-36(52)32(23(3)4)44-37(53)33(24(5)6)45-39(56)46(20-25-13-9-7-10-14-25)21-26-15-11-8-12-16-26/h7-16,22-24,27-29,32-33H,17-21H2,1-6H3,(H2,40,47)(H,41,50)(H,42,52)(H,43,51)(H,44,53)(H,45,56)(H,48,49)(H,54,55)/t27-,28-,29-,32-,33-/m0/s1
  • InChiKey: OOBMTKVATWETQX-HQRMYQIWSA-N  

Network

Hover on a compound node to display the structore

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 phosphatidylinositol kinase, putative 0.0096 0.1691 0.6627
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0274 0.5221 0.6449
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0047 0.0706 0.1049
Schistosoma mansoni phospholipase C beta 0.0017 0.0122 0.0151
Loa Loa (eye worm) hypothetical protein 0.0328 0.6292 0.9747
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0181 0.3371 0.4164
Echinococcus granulosus ryanodine receptor 44f 0.0187 0.3492 0.7637
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0017 0.0122 0.0122
Echinococcus multilocularis nervana 2 0.0087 0.1514 0.327
Loa Loa (eye worm) AGC/NDR protein kinase 0.0045 0.0686 0.1018
Echinococcus granulosus serine/threonine protein kinase 0.0094 0.1653 0.3578
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.0013 0.0032 0.0032
Entamoeba histolytica protein kinase, putative 0.0139 0.2536 1
Brugia malayi protein kinase C II. 0.0047 0.0706 0.0706
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0091 0.1588 0.1961
Echinococcus granulosus serine:threonine protein kinase N2 0.0045 0.0686 0.1442
Brugia malayi Protein kinase domain containing protein 0.0139 0.2536 0.2536
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0088 0.1533 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.0139 0.2536 0.3898
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0686 0.0847
Brugia malayi Hr1 repeat family protein 0.0045 0.0686 0.0686
Toxoplasma gondii phosphoinositide phospholipase PIPLC 0.0018 0.0143 0.0464
Echinococcus granulosus expressed conserved protein 0.008 0.1372 0.2959
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0686 0.0847
Loa Loa (eye worm) MIR domain-containing protein 0.0053 0.0831 0.1243
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0284 0.5419 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0032 0.0422 0.1556
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0706 0.0872
Echinococcus granulosus phosphatidylinositol 3 kinase regulatory subunit 0.0088 0.1519 0.3282
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0045 0.0686 0.1442
Trichomonas vaginalis AGC family protein kinase 0.0139 0.2536 1
Trichomonas vaginalis AGC family protein kinase 0.0139 0.2536 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0063 0.1039 0.1039
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0018 0.0143 0.0172
Loa Loa (eye worm) hypothetical protein 0.0018 0.0143 0.0172
Trichomonas vaginalis AGC family protein kinase 0.0139 0.2536 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0045 0.0686 0.1442
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0053 0.0831 0.1026
Brugia malayi Protein kinase domain containing protein 0.0045 0.0686 0.0686
Schistosoma mansoni ryanodine receptor related 0.0337 0.6466 0.7987
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0032 0.0422 0.0422
Giardia lamblia Kinase, AGC PKA 0.0088 0.1533 1
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0088 0.1533 0.3313
Echinococcus granulosus protein kinase c epsilon type 0.0047 0.0706 0.1487
Trichomonas vaginalis AGC family protein kinase 0.0052 0.0805 0.3089
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0087 0.1514 0.327
Loa Loa (eye worm) hypothetical protein 0.0045 0.0686 0.1018
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0032 0.0422 0.0723
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0686 0.261
Trypanosoma cruzi phosphoinositide-specific phospholipase C, putative 0.0018 0.0143 0.0205
Echinococcus multilocularis serine threonine protein kinase 0.0047 0.0706 0.1487
Loa Loa (eye worm) hypothetical protein 0.0274 0.5221 0.808
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0096 0.1691 0.6627
Loa Loa (eye worm) hypothetical protein 0.0034 0.0456 0.066
Echinococcus granulosus protein kinase c iota type 0.0045 0.0686 0.1442
Brugia malayi Protein kinase domain containing protein 0.0045 0.0686 0.0686
Echinococcus multilocularis stromal cell derived factor 2 0.0053 0.0831 0.1763
Echinococcus multilocularis serine:threonine protein kinase N2 0.0045 0.0686 0.1442
Loa Loa (eye worm) hypothetical protein 0.0062 0.1019 0.1537
Echinococcus granulosus nervana 2 0.0087 0.1514 0.327
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0045 0.0686 0.1442
Echinococcus multilocularis nervana 2 0.0087 0.1514 0.327
Loa Loa (eye worm) phosphatidylinositol 3 0.0029 0.0365 0.0519
Toxoplasma gondii AGC kinase 0.0133 0.2416 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0122 0.0141
Entamoeba histolytica hypothetical protein 0.0077 0.1302 0.5071
Brugia malayi SH2 domain containing protein 0.0336 0.6454 0.6454
Echinococcus multilocularis serine:threonine protein kinase N2 0.0045 0.0686 0.1442
Entamoeba histolytica protein kinase 2, putative 0.0088 0.1533 0.5996
Echinococcus granulosus nervana 2 0.0087 0.1514 0.327
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0337 0.6466 0.6466
Echinococcus multilocularis protein kinase c iota type 0.0045 0.0686 0.1442
Trichomonas vaginalis AGC family protein kinase 0.0139 0.2536 1
Trichomonas vaginalis AGC family protein kinase 0.0139 0.2536 1
Schistosoma mansoni serine/threonine-protein kinase 0.0094 0.1653 0.2042
Leishmania major phosphoinositide-specific phospholipase C, putative 0.0017 0.0122 0.0252
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0013 0.0032 0.004
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0032 0.0422 0.0723
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0032 0.0422 0.1556
Trichomonas vaginalis AGC family protein kinase 0.0139 0.2536 1
Echinococcus granulosus protein kinase C gamma type 0.0047 0.0706 0.1487
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0686 0.261
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0706 0.0872
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0046 0.0704 0.364
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0096 0.1691 0.308
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0133 0.2416 0.3712
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0181 0.3371 0.7371
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0088 0.1533 0.3313
Schistosoma mansoni serine/threonine kinase 0.0045 0.0686 0.0847
Echinococcus multilocularis ryanodine receptor 44f 0.0187 0.3492 0.7637
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0087 0.1514 0.327
Schistosoma mansoni vav2 0.0013 0.005 0.0062
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0062 0.1019 0.2179
Trypanosoma cruzi Protein kinase B 0.0094 0.1653 0.3009
Schistosoma mansoni phosphatidylinositol 4-kinase 0.0013 0.0032 0.004
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0045 0.0666 0.2533
Entamoeba histolytica PH domain containing protein kinase, putative 0.0094 0.1653 0.6475
Plasmodium vivax phospholipase C-like, putative 0.0017 0.0122 0.0601
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0093 0.1635 0.6402
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0032 0.0422 0.1556
Entamoeba histolytica protein kinase, putative 0.0133 0.2416 0.9521
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0088 0.1533 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0096 0.1691 0.1691
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0284 0.5419 1
Loa Loa (eye worm) ryanodine receptor 0.0091 0.1588 0.2423
Brugia malayi MIR domain containing protein 0.0053 0.0831 0.0831
Echinococcus granulosus Glutaredoxin protein 5 0.0087 0.1514 0.327
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0096 0.1691 0.6627
Trichomonas vaginalis AGC family protein kinase 0.0139 0.2536 1
Echinococcus multilocularis rac serine:threonine kinase 0.0094 0.1653 0.3578
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0018 0.0143 0.0244
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0066 0.1094 0.4241
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0686 0.0847
Entamoeba histolytica MIR domain protein 0.0053 0.0831 0.319
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0032 0.0422 0.1556
Schistosoma mansoni serine/threonine-protein kinase 0.0094 0.1653 0.2042
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0085 0.1464 0.1464
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0066 0.1094 0.4241
Entamoeba histolytica PH domain containing protein kinase, putative 0.0094 0.1653 0.6475
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0029 0.0365 0.0618
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0032 0.0422 0.1556
Entamoeba histolytica protein kinase, putative 0.0045 0.0686 0.261
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0094 0.1653 0.3009
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0045 0.0686 0.1442
Echinococcus multilocularis Glutaredoxin protein 5 0.0087 0.1514 0.327
Brugia malayi p70 ribosomal S6 kinase beta 0.0133 0.2416 0.2416
Onchocerca volvulus 0.0053 0.0831 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.005 0.0028
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0077 0.1302 0.5071
Echinococcus multilocularis ryanodine receptor 44f 0.0241 0.4562 1
Trypanosoma brucei phosphoinositide-specific phospholipase C 0.0018 0.0143 0.0205
Leishmania major phospholipase c-like protein 0.0018 0.0143 0.0309
Echinococcus multilocularis serine:threonine protein kinase 38 0.0045 0.0686 0.1442
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0136 0.2477 0.3807
Echinococcus granulosus NDR protein kinase 0.0045 0.0686 0.1442
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0018 0.0143 0.0244
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0062 0.1019 0.2179
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0045 0.0686 0.1018
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0043 0.0629 0.2386
Loa Loa (eye worm) Plcb4 protein 0.0017 0.0122 0.0141
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0096 0.1691 0.6627
Echinococcus multilocularis expressed conserved protein 0.008 0.1372 0.2959
Loa Loa (eye worm) hypothetical protein 0.0018 0.0143 0.0172
Loa Loa (eye worm) phosphatidylinositol 3 0.0161 0.2982 0.4593
Echinococcus granulosus ryanodine receptor 44f 0.0241 0.4562 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.4562 0.7054
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0045 0.0686 0.1442
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0181 0.3371 0.7371
Entamoeba histolytica protein kinase, putative 0.0139 0.2536 1
Echinococcus granulosus stromal cell derived factor 2 0.0053 0.0831 0.1763
Echinococcus granulosus Protein kinase C brain isozyme 0.0047 0.0706 0.1487
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0045 0.0686 0.1018
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0047 0.0706 0.1487
Leishmania major hypothetical protein, conserved 0.0193 0.3615 1
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0018 0.0143 0.0143
Plasmodium falciparum phosphoinositide-specific phospholipase C 0.0017 0.0122 0.0601
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0045 0.0686 0.1442
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0686 0.261
Loa Loa (eye worm) hypothetical protein 0.0322 0.6169 0.9555
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0096 0.1691 0.308
Schistosoma mansoni serine/threonine protein kinase 0.0047 0.0706 0.0872
Schistosoma mansoni atypical protein kinase C 0.0045 0.0686 0.0847
Loa Loa (eye worm) AGC/PKN protein kinase 0.0045 0.0686 0.1018
Echinococcus granulosus serine threonine protein kinase nrc 0.0088 0.1533 0.3313
Brugia malayi Variant SH3 domain containing protein 0.0136 0.2477 0.2477
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0686 0.0847
Leishmania major phosphatidylinositol-specific phospholipase-like protein 0.0017 0.0122 0.0252
Loa Loa (eye worm) hypothetical protein 0.0336 0.6454 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0088 0.1533 0.2786
Trichomonas vaginalis mannosyltransferase 1, putative 0.0053 0.0831 0.319
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0045 0.0686 0.1018
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0017 0.0122 0.0122
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0419 0.8096 1
Echinococcus multilocularis phosphatidylinositol 3 kinase regulatory subunit 0.0088 0.1519 0.3282
Schistosoma mansoni hypothetical protein 0.008 0.1372 0.1695
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0033 0.0442 0.0546
Echinococcus multilocularis protein kinase c epsilon type 0.0047 0.0706 0.1487
Trypanosoma brucei rac serine-threonine kinase, putative 0.0139 0.2536 0.4647

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 uM The compound was tested in vitro for inhibitory activity against Herpes Simplex Virus type 2 ribonucleotide reductase ChEMBL. No reference
IC50 (binding) = 24 uM Inhibitory activity of YAGAVVNDL against Herpes Simplex Virus type 2 (HSV-2) ribonucleotide reductase determined as control ChEMBL. No reference
Relative potency (binding) = 2.2 Relative potency of the compound to that of YAGAVVNDL against Herpes Simplex Virus type 2 ribonucleotide reductase 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.