Detailed information for compound 33700

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 606.661 | Formula: C30H42N2O11
  • H donors: 7 H acceptors: 8 LogP: -0.69 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: CNC(=O)CCC(=O)O[C@@H]1C(C)CCC2(C31OC1(C4(C3(O)C([C@]2(C1)C)(O)[C@@H](C4(O)C(C)C)OC(=O)c1[nH]ccc1)C)O)O
  • InChi: 1S/C30H42N2O11/c1-15(2)27(38)22(42-21(35)17-8-7-13-32-17)28(39)23(4)14-26(37)24(27,5)30(28,40)29(43-26)20(16(3)11-12-25(23,29)36)41-19(34)10-9-18(33)31-6/h7-8,13,15-16,20,22,32,36-40H,9-12,14H2,1-6H3,(H,31,33)/t16?,20-,22-,23+,24?,25?,26?,27?,28?,29?,30?/m1/s1
  • InChiKey: RWAKHARTDYCRMC-QYQZIFBLSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Ryanodine receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Ryanodine receptor 3, putative Get druggable targets OG5_129275 All targets in OG5_129275
Brugia malayi Ryanodine Receptor TM 4-6 family protein Get druggable targets OG5_129275 All targets in OG5_129275
Loa Loa (eye worm) ryanodine receptor Get druggable targets OG5_129275 All targets in OG5_129275
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129275 All targets in OG5_129275
Loa Loa (eye worm) ryanodine receptor Get druggable targets OG5_129275 All targets in OG5_129275
Echinococcus multilocularis ryanodine receptor 44f Get druggable targets OG5_129275 All targets in OG5_129275
Schistosoma mansoni ryanodine receptor related Get druggable targets OG5_129275 All targets in OG5_129275
Echinococcus multilocularis ryanodine receptor 44f Get druggable targets OG5_129275 All targets in OG5_129275
Echinococcus granulosus ryanodine receptor 44f Get druggable targets OG5_129275 All targets in OG5_129275
Schistosoma japonicum ko:K05327 ryanodine receptor, invertebrate, putative Get druggable targets OG5_129275 All targets in OG5_129275
Schistosoma japonicum ko:K04963 ryanodine receptor 3 (brain), putative Get druggable targets OG5_129275 All targets in OG5_129275
Echinococcus granulosus ryanodine receptor 44f Get druggable targets OG5_129275 All targets in OG5_129275

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 guanine nucleotide binding protein Gs subunit 0.0045 0.0602 0.1125
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0056 0.1021 0.1778
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 1 0.5
Echinococcus granulosus ryanodine receptor 44f 0.0116 0.3237 0.6047
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.1439 0.2688
Echinococcus multilocularis ryanodine receptor 44f 0.0149 0.4449 0.8311
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.1439 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0223 0.0388
Brugia malayi cation channel family protein 0.0079 0.1849 0.322
Loa Loa (eye worm) hypothetical protein 0.0167 0.5117 1
Treponema pallidum fructose-bisphosphate aldolase 0.03 1 0.5
Loa Loa (eye worm) ryanodine receptor 0.0043 0.0547 0.1068
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0146 0.4344 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0602 0.1177
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0223 0.0416
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.1439 0.2813
Echinococcus multilocularis transcription factor Dp 1 0.0039 0.0387 0.0723
Brugia malayi jmjC domain containing protein 0.0035 0.0223 0.0388
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0602 0.1125
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.1439 1
Brugia malayi PAS domain containing protein 0.005 0.0782 0.1362
Loa Loa (eye worm) hypothetical protein 0.0034 0.0182 0.0356
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0782 0.1362
Echinococcus granulosus ryanodine receptor 44f 0.0149 0.4449 0.8311
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.2409 0.4499
Echinococcus granulosus jumonji domain containing protein 0.004 0.0415 0.0775
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 1 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.1127 0.2203
Giardia lamblia Fructose-bisphosphate aldolase 0.03 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 1 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.1439 0.2506
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.1439 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 1 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0146 0.4344 0.5
Schistosoma mansoni hypothetical protein 0.0174 0.5353 0.9321
Toxoplasma gondii PHD-finger domain-containing protein 0.0029 0 0.5
Brugia malayi hypoxia-induced factor 1 0.0154 0.4638 0.8076
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0602 0.1049
Loa Loa (eye worm) hypothetical protein 0.0035 0.0236 0.0461
Brugia malayi hypothetical protein 0.0167 0.5117 0.8909
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0602 0.1049
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.3237 0.6327
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.1439 1
Echinococcus granulosus single minded 2 0.0037 0.0304 0.0567
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0602 0.1125
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0223 0.0435
Brugia malayi jmjC domain containing protein 0.0094 0.2409 0.4194
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0223 0.0416
Schistosoma mansoni hypothetical protein 0.0045 0.0619 0.1077
Loa Loa (eye worm) hypothetical protein 0.0049 0.0756 0.1478
Echinococcus multilocularis transfer RNA-Lys 0.0037 0.0304 0.0567
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0223 0.0388
Schistosoma mansoni jumonji domain containing protein 0.0075 0.1696 0.2953
Plasmodium vivax hypothetical protein, conserved 0.0029 0 0.5
Plasmodium falciparum phd finger protein, putative 0.0029 0 0.5
Brugia malayi bHLH-PAS transcription factor 0.0037 0.0304 0.0529
Loa Loa (eye worm) hypoxia-induced factor 1 0.0154 0.4638 0.9065
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0602 0.1125
Onchocerca volvulus 0.0037 0.0304 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0184 0.5743 1
Schistosoma mansoni single-minded 0.005 0.0782 0.1362
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0415 0.0775
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0602 0.1049
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.2409 0.4499
Schistosoma mansoni ryanodine receptor related 0.0184 0.5743 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0602 0.1049
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.1439 0.2506
Echinococcus multilocularis geminin 0.0174 0.5353 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.03 1 1
Loa Loa (eye worm) ryanodine receptor 0.0069 0.1482 0.2897
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0146 0.4344 0.5
Echinococcus granulosus geminin 0.0174 0.5353 1
Echinococcus granulosus transcription factor Dp 1 0.0039 0.0387 0.0723
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.03 1 0.5
Schistosoma mansoni hypothetical protein 0.0174 0.5353 0.9321
Echinococcus multilocularis ryanodine receptor 44f 0.0116 0.3237 0.6047
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.1439 0.2688

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 49.4 nM Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles ChEMBL. 8388466
IC50 (binding) = 49.4 nM Affinity for sarcoplasmic reticular calcium release channel (SR CRC) of rabbit skeletal membrane vesicles ChEMBL. 8388466

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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