Detailed information for compound 1069020

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 612.883 | Formula: C37H60N2O5
  • H donors: 2 H acceptors: 3 LogP: 7.3 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCCCNC(=O)[C@@]12CC[C@H]([C@@H]2[C@@H]2[C@](CC1)(C)[C@]1(C)CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H]([C@@]3(C)COC(=O)C)OC(=O)C)C(=C)C
  • InChi: 1S/C37H60N2O5/c1-23(2)26-12-17-37(32(42)39-21-9-20-38)19-18-35(7)27(31(26)37)10-11-29-33(5)15-14-30(44-25(4)41)34(6,22-43-24(3)40)28(33)13-16-36(29,35)8/h26-31H,1,9-22,38H2,2-8H3,(H,39,42)/t26-,27+,28+,29+,30-,31+,33-,34-,35+,36+,37-/m0/s1
  • InChiKey: JXXHXJGKRDUIQN-BZMYQMPQSA-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
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 multilocularis 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
Onchocerca volvulus Glycogen phosphorylase homolog Get druggable targets OG5_126999 All targets in OG5_126999
Neospora caninum hypothetical protein 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
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
Candida albicans 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 Glycosyl transferase family 35 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
Schistosoma japonicum Glycogen phosphorylase, brain form, putative 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 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
Chlamydia trachomatis 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
Echinococcus granulosus 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
Schistosoma japonicum ko:K00688 starch phosphorylase [EC2.4.1.1], putative 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
Cryptosporidium parvum 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
Brugia malayi hypoxia-induced factor 1 0.0178 0.3806 0.9136
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0751 0.4435
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.2725 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0121 0.2507 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0085 0.1705 0.1607
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0442 0.2571
Echinococcus granulosus Glycosyl transferase family 35 0.013 0.2725 0.264
Toxoplasma gondii thioredoxin reductase 0.0085 0.1694 0.6758
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0029 0.0442 0.054
Entamoeba histolytica glycogen phosphorylase, putative 0.013 0.2725 1
Plasmodium vivax glutathione reductase, putative 0.0085 0.1694 1
Brugia malayi Cytochrome P450 family protein 0.0023 0.0295 0.0163
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0442 0.1444
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0146 0.3087 0.3006
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0121 0.2507 0.4923
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0029 0.0442 0.2609
Loa Loa (eye worm) hypothetical protein 0.0015 0.0116 0.026
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0.0116 0.0638
Giardia lamblia Histone acetyltransferase GCN5 0.0039 0.067 0.1762
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0442 0.2571
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0056 0.1052 0.2956
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0029 0.0442 0.1362
Echinococcus granulosus thioredoxin glutathione reductase 0.0085 0.1705 0.1607
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0442 0.1362
Echinococcus multilocularis glycogen phosphorylase 0.013 0.2725 0.264
Schistosoma mansoni aryl hydrocarbon receptor 0.0058 0.1079 0.1818
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0442 0.5
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0015 0.0116 0.026
Echinococcus granulosus glycogen phosphorylase 0.013 0.2725 0.264
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.2507 1
Loa Loa (eye worm) glycogen phosphorylase 0.013 0.2725 0.6569
Brugia malayi bHLH-PAS transcription factor 0.0043 0.0741 0.1305
Echinococcus granulosus glycogen phosphorylase 0.013 0.2725 0.264
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0145 0.3057 0.7372
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0029 0.0442 0.1444
Brugia malayi glutathione reductase 0.0085 0.1694 0.3739
Entamoeba histolytica glycogen phosphorylase, putative 0.0056 0.1052 0.3861
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0029 0.0442 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.2725 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0029 0.0442 0.0847
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0029 0.0442 0.1444
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0442 0.2571
Schistosoma mansoni aldehyde dehydrogenase 0.0121 0.2507 0.4241
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0751 0.2434
Mycobacterium ulcerans putative regulatory protein 0.0043 0.0741 0.1449
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0145 0.3057 0.2976
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0015 0.0116 0.0638
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0009 0.0052
Schistosoma mansoni glycogen phosphorylase 0.013 0.2725 0.4612
Echinococcus multilocularis glycogen phosphorylase 0.013 0.2725 0.264
Entamoeba histolytica acetyltransferase, GNAT family 0.0039 0.067 0.2459
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0029 0.0442 0.1444
Trypanosoma brucei trypanothione reductase 0.0085 0.1694 1
Trypanosoma cruzi STE group serine/threonine-protein kinase, putative 0.0015 0.0116 0.0638
Entamoeba histolytica recQ family helicase, putative 0.002 0.0231 0.0846
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.0231 0.0116
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0043 0.0751 0.2997
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0029 0.0442 0.1444
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0146 0.3087 0.5227
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.0231 0.0116
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0215 0.4636 1
Brugia malayi hypothetical protein 0.0193 0.4144 1
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.0231 0.0116
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0029 0.0442 0.1248
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0029 0.0442 0.1362
Giardia lamblia Glycogen phosphorylase 0.013 0.2725 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0231 0.092
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0145 0.3057 0.2976
Plasmodium falciparum thioredoxin reductase 0.0029 0.0442 0.1444
Echinococcus multilocularis Glycosyl transferase, family 35 0.013 0.2725 0.264
Loa Loa (eye worm) hypothetical protein 0.001 0.0009 0.00000000045124
Schistosoma mansoni DNA helicase recq1 0.002 0.0231 0.0377
Trypanosoma cruzi trypanothione reductase, putative 0.0029 0.0442 0.2571
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0145 0.3057 0.7223
Loa Loa (eye worm) hypoxia-induced factor 1 0.0178 0.3806 0.9182
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0029 0.0442 0.1444
Mycobacterium tuberculosis Probable oxidoreductase 0.0215 0.4636 1
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.0231 0.0438
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0043 0.0751 0.2997
Entamoeba histolytica glycogenphosphorylase, putative 0.0056 0.1052 0.3861
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0215 0.4636 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.3057 0.5175
Trichomonas vaginalis glycogen phosphorylase, putative 0.013 0.2725 1
Brugia malayi carbohydrate phosphorylase 0.013 0.2725 0.6375
Loa Loa (eye worm) RecQ helicase 0.002 0.0231 0.0537
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.0231 0.0116
Loa Loa (eye worm) hypothetical protein 0.0193 0.4144 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.067 0.3004
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0085 0.1694 0.2985
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.2507 1
Onchocerca volvulus 0.0043 0.0741 0.2395
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0751 0.0642
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0442 0.2571
Brugia malayi Thioredoxin reductase 0.0085 0.1694 0.3739
Trichomonas vaginalis mercuric reductase, putative 0.0029 0.0442 0.1248
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0145 0.3057 0.2976
Toxoplasma gondii NADPH-glutathione reductase 0.0029 0.0442 0.1763
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0193 0.4148 0.8837
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0751 0.2434
Plasmodium falciparum glutathione reductase 0.0029 0.0442 0.1444
Mycobacterium ulcerans aldehyde dehydrogenase 0.0121 0.2507 1
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0015 0.0116 0.0638
Onchocerca volvulus Glycogen phosphorylase homolog 0.013 0.2725 1
Plasmodium falciparum glutathione reductase 0.0085 0.1694 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0029 0.0442 0.1763
Brugia malayi acetyltransferase, GNAT family protein 0.0146 0.3087 0.73
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0231 0.1317
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.3057 0.5175
Loa Loa (eye worm) hypothetical protein 0.002 0.0231 0.0537
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0029 0.0442 0.2571
Loa Loa (eye worm) glutathione reductase 0.0085 0.1694 0.4075
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0022 0.0266 0.009
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0193 0.4148 0.8921
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0029 0.0442 0.0736
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0231 0.092
Schistosoma mansoni single-minded 0.0058 0.1079 0.1818
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0295 0.0691
Entamoeba histolytica glycogen phosphorylase, putative 0.0056 0.1052 0.3861
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0029 0.0442 0.2609
Toxoplasma gondii aldehyde dehydrogenase 0.0121 0.2507 1
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.0231 0.0537
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0009 0.0035
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0029 0.0442 0.033
Echinococcus multilocularis transfer RNA-Lys 0.0043 0.0741 0.0632
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0193 0.4148 0.8837
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0145 0.3057 0.2976
Echinococcus granulosus single minded 2 0.0043 0.0741 0.0632
Schistosoma mansoni DNA helicase recq5 0.002 0.0231 0.0377
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.2995 0.2912
Trichomonas vaginalis glutathione reductase, putative 0.0029 0.0442 0.1248
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0121 0.2507 0.2419
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0056 0.1052 0.1455
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0442 0.2571
Mycobacterium tuberculosis Probable reductase 0.0193 0.4148 0.8837
Leishmania major trypanothione reductase 0.0085 0.1694 0.66
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0029 0.0442 0.033
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0442 0.2571
Trichomonas vaginalis DNA helicase recq, putative 0.002 0.0231 0.0438
Trypanosoma cruzi trypanothione reductase, putative 0.0085 0.1694 1
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0231 0.0478
Chlamydia trachomatis glycogen phosphorylase 0.013 0.2725 1
Loa Loa (eye worm) acetyltransferase 0.0146 0.3087 0.7445
Schistosoma mansoni aldehyde dehydrogenase 0.0121 0.2507 0.4241
Brugia malayi PAS domain containing protein 0.0058 0.1079 0.2169
Schistosoma mansoni glycogen phosphorylase 0.0056 0.1052 0.1772
Entamoeba histolytica recQ family DNA helicase 0.001 0.0009 0.0032
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0121 0.2507 0.2419
Echinococcus multilocularis bloom syndrome protein 0.002 0.0231 0.0116
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0193 0.4148 0.8837
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0029 0.0442 0.1362
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0215 0.4636 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0.0116 0.0638
Plasmodium vivax thioredoxin reductase, putative 0.0085 0.1694 1
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0015 0.0116 0.0638
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0029 0.0442 0.2571
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0193 0.4148 0.8837
Treponema pallidum NADH oxidase 0.0029 0.0442 1
Schistosoma mansoni glycogen phosphorylase 0.013 0.2725 0.4612
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0145 0.3057 0.5175
Trichomonas vaginalis DNA helicase recq1, putative 0.002 0.0231 0.0438
Plasmodium falciparum thioredoxin reductase 0.0085 0.1694 1
Echinococcus granulosus bloom syndrome protein 0.002 0.0231 0.0116
Loa Loa (eye worm) thioredoxin reductase 0.0085 0.1694 0.4075
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0022 0.0266 0.009
Mycobacterium tuberculosis Probable dehydrogenase 0.0193 0.4148 0.8837

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 15.2 uM Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins ChEMBL. 19889536

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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