Detailed information for compound 109717

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 918.157 | Formula: C43H71N11O9S
  • H donors: 10 H acceptors: 9 LogP: 1.32 Rotable bonds: 33
    Rule of 5 violations (Lipinski): 3
  • SMILES: CSCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(C)(C)C)C(=O)N)CO)C)NC(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC1CCCCC1)CCCN=C(N)N)C)c1ccccc1
  • InChi: 1S/C43H71N11O9S/c1-25(36(58)52-32(24-55)39(61)53-34(35(44)57)43(3,4)5)48-37(59)29(20-22-64-7)50-40(62)33(28-17-12-9-13-18-28)54(6)41(63)30(19-14-21-47-42(45)46)51-38(60)31(49-26(2)56)23-27-15-10-8-11-16-27/h9,12-13,17-18,25,27,29-34,55H,8,10-11,14-16,19-24H2,1-7H3,(H2,44,57)(H,48,59)(H,49,56)(H,50,62)(H,51,60)(H,52,58)(H,53,61)(H4,45,46,47)/t25-,29+,30-,31-,32-,33+,34+/m0/s1
  • InChiKey: TUCXIPWOBWBJME-VAOXDLBESA-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
Brugia malayi protein kinase C II. 0.0395 0.2045 0.2512
Entamoeba histolytica protein kinase, putative 0.0214 0.0526 1
Trypanosoma brucei rac serine-threonine kinase, putative 0.0214 0.0526 0.5
Schistosoma mansoni protein kinase C 0.0181 0.025 0.025
Toxoplasma gondii AGC kinase 0.0214 0.0526 1
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.0937 0.6585 0.6652
Echinococcus granulosus Ribosomal protein S6 kinase beta 2 0.0214 0.0526 0.0531
Echinococcus multilocularis serine:threonine protein kinase 38 0.0214 0.0526 0.0531
Schistosoma mansoni serine/threonine kinase 0.0214 0.0526 0.0526
Schistosoma mansoni serine/threonine protein kinase 0.0214 0.0526 0.0526
Echinococcus granulosus RNA directed DNA polymerase 0.0937 0.6585 0.6652
Loa Loa (eye worm) hypothetical protein 0.0181 0.025 0.0318
Loa Loa (eye worm) AGC/NDR protein kinase 0.0214 0.0526 0.067
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Loa Loa (eye worm) hypothetical protein 0.0294 0.1192 0.1518
Echinococcus granulosus muscleblind protein 0.0166 0.0121 0.0122
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Onchocerca volvulus 0.0181 0.025 1
Echinococcus multilocularis unc 13 (munc13) 0.0181 0.025 0.0253
Loa Loa (eye worm) AGC/DMPK/GEK protein kinase 0.0214 0.0526 0.067
Echinococcus granulosus unc 13 munc13 0.0181 0.025 0.0253
Loa Loa (eye worm) hypothetical protein 0.1089 0.7854 1
Schistosoma mansoni unc-13 (munc13) 0.0181 0.025 0.025
Schistosoma mansoni unc-13 (munc13) 0.0181 0.025 0.025
Schistosoma mansoni serine/threonine protein kinase 0.0395 0.2045 0.2045
Schistosoma mansoni serine/threonine protein kinase 0.1333 0.9899 0.9899
Echinococcus granulosus NDR protein kinase 0.0214 0.0526 0.0531
Echinococcus granulosus C2 calcium dependent membrane targeting 0.0181 0.025 0.0253
Echinococcus multilocularis protein kinase c epsilon type 0.0395 0.2045 0.2066
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.0121 0.0154
Echinococcus granulosus ribosomal protein s6 kinase beta 1 0.0214 0.0526 0.0531
Loa Loa (eye worm) AGC/AKT protein kinase 0.0214 0.0526 0.067
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0214 0.0526 0.0531
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Schistosoma mansoni serine/threonine protein kinase 0.0214 0.0526 0.0526
Echinococcus multilocularis serine:threonine protein kinase N2 0.0214 0.0526 0.0531
Brugia malayi p70 ribosomal S6 kinase beta 0.0214 0.0526 0.0646
Brugia malayi C1-like domain containing protein 0.0156 0.0039 0.0048
Loa Loa (eye worm) hypothetical protein 0.0937 0.6585 0.8384
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Brugia malayi Muscleblind-like protein 0.0166 0.0121 0.0149
Schistosoma mansoni serine/threonine protein kinase 0.0214 0.0526 0.0526
Entamoeba histolytica protein kinase, putative 0.0214 0.0526 1
Brugia malayi Phorbol esters/diacylglycerol binding domain 0.0156 0.0039 0.0048
Echinococcus granulosus protein kinase C gamma type 0.1181 0.863 0.8718
Schistosoma mansoni serine/threonine protein kinase 0.0214 0.0526 0.0526
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Echinococcus multilocularis muscleblind protein 0.0166 0.0121 0.0122
Schistosoma mansoni atypical protein kinase C 0.0366 0.1795 0.1795
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0156 0.0039 0.0039
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0214 0.0526 0.067
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0214 0.0526 0.0531
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0214 0.0526 0.0531
Brugia malayi protein kinase C3,putative 0.0156 0.0039 0.0048
Echinococcus granulosus serine:threonine protein kinase N2 0.0214 0.0526 0.0531
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Loa Loa (eye worm) AGC/RSK/MSK protein kinase 0.0214 0.0526 0.067
Schistosoma mansoni serine/threonine protein kinase 0.0156 0.0039 0.0039
Schistosoma mansoni serine/threonine protein kinase 0.0156 0.0039 0.0039
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0972 0.6874 0.8752
Echinococcus granulosus protein kinase c epsilon type 0.0395 0.2045 0.2066
Brugia malayi Protein kinase domain containing protein 0.0214 0.0526 0.0646
Loa Loa (eye worm) CAMK/PKD protein kinase 0.0156 0.0039 0.0049
Schistosoma mansoni serine/threonine protein kinase 0.1333 0.9899 0.9899
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0156 0.0039 0.0039
Echinococcus granulosus Protein kinase C brain isozyme 0.1333 0.9899 1
Echinococcus multilocularis serine threonine protein kinase 0.1181 0.863 0.8718
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0214 0.0526 0.0531
Echinococcus multilocularis protein kinase c iota type 0.0366 0.1795 0.1813
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Brugia malayi Protein kinase domain containing protein 0.0156 0.0039 0.0048
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Brugia malayi Protein kinase c protein 2 0.1123 0.8143 1
Loa Loa (eye worm) AGC/PKC/IOTA protein kinase 0.0156 0.0039 0.0049
Loa Loa (eye worm) hypothetical protein 0.0356 0.1718 0.2187
Brugia malayi Protein kinase domain containing protein 0.0214 0.0526 0.0646
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Schistosoma mansoni protein kinase C mu 0.0156 0.0039 0.0039
Echinococcus multilocularis C2 calcium dependent membrane targeting 0.0181 0.025 0.0253
Echinococcus multilocularis serine:threonine protein kinase N2 0.0214 0.0526 0.0531
Echinococcus multilocularis Protein kinase C, brain isozyme 0.1333 0.9899 1
Entamoeba histolytica protein kinase, putative 0.0214 0.0526 1
Trichomonas vaginalis AGC family protein kinase 0.0214 0.0526 1
Entamoeba histolytica protein kinase, putative 0.0214 0.0526 1
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.0214 0.0526 0.067
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0395 0.2045 0.2604
Loa Loa (eye worm) AGC/PKN protein kinase 0.0214 0.0526 0.067
Echinococcus multilocularis RNA directed DNA polymerase 0.0937 0.6585 0.6652
Echinococcus multilocularis muscleblind protein 1 0.0166 0.0121 0.0122
Brugia malayi Hr1 repeat family protein 0.0214 0.0526 0.0646
Loa Loa (eye worm) hypothetical protein 0.0166 0.0121 0.0154
Brugia malayi Protein kinase domain containing protein 0.0214 0.0526 0.0646
Echinococcus granulosus protein kinase c iota type 0.0366 0.1795 0.1813

Activities

Activity type Activity value Assay description Source Reference
Degradation (binding) = 93 % Percent degraded by the cathepsin B after incubation for 4 hrs was determined by HPLC ChEMBL. 10841792
Degradation (binding) = 93 % Percent degraded by the cathepsin B after incubation for 4 hrs was determined by HPLC ChEMBL. 10841792
Mean relative potency (binding) = 1.15 Mean relative potency is the ratio of potencies of 'Ac-(Cha)RAMASL-NH2' and compound to inhibit MHC class II DRB1*0101 ChEMBL. 10841792
Mean relative potency (binding) = 2.02 Mean relative potency is the ratio of potencies of 'Ac-(Cha)RAMASL-NH2' and compound to inhibit MHC class II DRB1*0401 ChEMBL. 10841792
T-cell inhibition (functional) = 3.2 T-cell inhibitory potency relative to the IC50 of a(Cha)AAAKTAAAAa-NH2 in MHC class II DRB1*0401 ChEMBL. 10841792
T-cell inhibition (functional) = 5.37 T-cell inhibitory potency relative to the IC50 of a(Cha)AAAKTAAAAa-NH2 iMHC class II DRB1*0101 ChEMBL. 10841792

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

1 literature reference was collected for this gene.

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