Detailed information for compound 1020512

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 733.038 | Formula: C43H68N6O4
  • H donors: 1 H acceptors: 6 LogP: 7.77 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCc1nnn(c1)CCCCCCn1nnc(c1)CO[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC=C2[C@@]1(C)CC[C@@]1([C@H]2CC(C)(C)CC1)C(=O)O)C)C
  • InChi: 1S/C43H68N6O4/c1-38(2)19-21-43(37(50)51)22-20-41(6)32(33(43)25-38)13-14-35-40(5)17-16-36(39(3,4)34(40)15-18-42(35,41)7)53-29-31-27-49(47-45-31)24-12-10-9-11-23-48-26-30(28-52-8)44-46-48/h13,26-27,33-36H,9-12,14-25,28-29H2,1-8H3,(H,50,51)/t33-,34-,35+,36-,40-,41+,42+,43-/m0/s1
  • InChiKey: QPKIUFGSRKCGCQ-GHRKHDNLSA-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 Glycogen phosphorylase, muscle form Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium hominis glycogen phosphorylase 1 Get druggable targets OG5_126999 All targets in OG5_126999
Chlamydia trachomatis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus Glycosyl transferase family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Cryptosporidium parvum glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Entamoeba histolytica glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Neospora caninum hypothetical protein Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Onchocerca volvulus Glycogen phosphorylase homolog Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis Glycosyl transferase, family 35 Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Giardia lamblia Glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Trichomonas vaginalis glycogen phosphorylase, putative Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus granulosus glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum Glycogen phosphorylase, brain form, putative Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative Get druggable targets OG5_126999 All targets in OG5_126999
Candida albicans glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Schistosoma mansoni glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Loa Loa (eye worm) glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Brugia malayi carbohydrate phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999
Echinococcus multilocularis glycogen phosphorylase Get druggable targets OG5_126999 All targets in OG5_126999

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Glycogen phosphorylase, muscle form   843 aa 840 aa 70.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0056 0.1384 1
Echinococcus multilocularis glycogen phosphorylase 0.013 0.6212 0.6212
Schistosoma mansoni hypothetical protein 0.0076 0.2662 0.2662
Schistosoma mansoni inositol monophosphatase 0.0041 0.0398 0.0398
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0111 0.4955 0.7976
Chlamydia trachomatis glycogen phosphorylase 0.013 0.6212 0.5
Echinococcus multilocularis geminin 0.0188 1 1
Entamoeba histolytica glycogenphosphorylase, putative 0.0056 0.1384 0.1697
Schistosoma mansoni hypothetical protein 0.0188 1 1
Loa Loa (eye worm) hypothetical protein 0.0111 0.4955 0.7976
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.6212 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0111 0.4955 0.7976
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.6212 1
Schistosoma mansoni hypothetical protein 0.0188 1 1
Echinococcus granulosus glycogen phosphorylase 0.013 0.6212 0.6212
Brugia malayi Inositol-1 0.0041 0.0398 0.064
Echinococcus granulosus glycogen phosphorylase 0.013 0.6212 0.6212
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0398 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.013 0.6212 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0041 0.0398 0.0398
Schistosoma mansoni inositol monophosphatase 0.0041 0.0398 0.0398
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0041 0.0398 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.2662 0.4284
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.6212 1
Brugia malayi carbohydrate phosphorylase 0.013 0.6212 1
Brugia malayi latrophilin 2 splice variant baaae 0.0076 0.2662 0.4284
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0116 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.6212 1
Echinococcus multilocularis Glycosyl transferase, family 35 0.013 0.6212 0.6212
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0041 0.0398 0.5
Echinococcus granulosus inositol monophosphatase 1 0.0041 0.0398 0.0398
Schistosoma mansoni glycogen phosphorylase 0.013 0.6212 0.6212
Echinococcus multilocularis glycogen phosphorylase 0.013 0.6212 0.6212
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0111 0.4955 0.7976
Schistosoma mansoni glycogen phosphorylase 0.013 0.6212 0.6212
Loa Loa (eye worm) glycogen phosphorylase 0.013 0.6212 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0056 0.1384 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0398 0.5
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0398 0.5
Schistosoma mansoni glycogen phosphorylase 0.0056 0.1384 0.1384
Giardia lamblia Glycogen phosphorylase 0.013 0.6212 0.5
Entamoeba histolytica glycogen phosphorylase, putative 0.0056 0.1384 0.1697
Loa Loa (eye worm) inositol-1 0.0041 0.0398 0.064
Entamoeba histolytica glycogen phosphorylase, putative 0.0056 0.1384 0.1697
Echinococcus granulosus Glycosyl transferase family 35 0.013 0.6212 0.6212
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0041 0.0398 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.59 Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method ChEMBL. 21439694
IC50 (binding) = 2.59 uM Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method ChEMBL. 21439694

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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