Detailed information for compound 1108773

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 479.57 | Formula: C23H37N5O6
  • H donors: 3 H acceptors: 6 LogP: 2.62 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCn1c(=O)c2n(cnc2n(c1=O)CCCCCC)C1O[C@@H]([C@H]([C@H]1O)O)C(=O)NC
  • InChi: 1S/C23H37N5O6/c1-4-6-8-10-12-26-19-15(21(32)27(23(26)33)13-11-9-7-5-2)28(14-25-19)22-17(30)16(29)18(34-22)20(31)24-3/h14,16-18,22,29-30H,4-13H2,1-3H3,(H,24,31)/t16-,17+,18-,22?/m0/s1
  • InChiKey: JGOAVWGPNCDCCZ-OFRRTHGGSA-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
Rattus norvegicus Adenosine A3 receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A3 receptor   320 aa 324 aa 21.0 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 320 aa 24.4 %
Loa Loa (eye worm) hypothetical protein Adenosine A3 receptor   320 aa 309 aa 24.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A3 receptor   320 aa 312 aa 25.0 %
Echinococcus granulosus tachykinin peptides receptor 99D Adenosine A3 receptor   320 aa 297 aa 26.6 %
Echinococcus multilocularis tachykinin peptides receptor 99D Adenosine A3 receptor   320 aa 297 aa 26.6 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 295 aa 23.4 %
Schistosoma mansoni neuropeptide receptor Adenosine A3 receptor   320 aa 306 aa 23.5 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A3 receptor   320 aa 311 aa 27.3 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A3 receptor   320 aa 332 aa 24.4 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 282 aa 20.6 %
Schistosoma mansoni opsin-like receptor Adenosine A3 receptor   320 aa 307 aa 26.4 %
Echinococcus multilocularis allatostatin A receptor Adenosine A3 receptor   320 aa 317 aa 24.9 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 276 aa 22.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A3 receptor   320 aa 304 aa 24.3 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A3 receptor   320 aa 321 aa 24.0 %
Echinococcus multilocularis neuropeptide receptor Adenosine A3 receptor   320 aa 282 aa 24.1 %
Schistosoma mansoni adenoreceptor Adenosine A3 receptor   320 aa 319 aa 27.9 %
Schistosoma mansoni opsin-like receptor Adenosine A3 receptor   320 aa 300 aa 22.0 %
Schistosoma mansoni neuropeptide receptor Adenosine A3 receptor   320 aa 286 aa 21.3 %
Echinococcus granulosus allatostatin A receptor Adenosine A3 receptor   320 aa 320 aa 24.4 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A3 receptor   320 aa 324 aa 20.7 %
Echinococcus granulosus neuropeptide receptor Adenosine A3 receptor   320 aa 290 aa 23.4 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 288 aa 20.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Adenosine A3 receptor   320 aa 358 aa 25.4 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Adenosine A3 receptor   320 aa 370 aa 21.4 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 308 aa 20.5 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A3 receptor   320 aa 296 aa 27.0 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A3 receptor   320 aa 325 aa 24.9 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 350 aa 24.9 %
Onchocerca volvulus Adenosine A3 receptor   320 aa 311 aa 23.5 %
Schistosoma japonicum Rhodopsin, putative Adenosine A3 receptor   320 aa 320 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.1246 0.29
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.1246 0.3053
Mycobacterium ulcerans epoxide hydrolase EphA 0.0325 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.099 0.2275
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.2936 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0251 0.0828
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.2936 1
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0125 0.0167
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0106 0.2936 0.2914
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0106 0.2936 0.2892
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.031 0.9523 0.952
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0189 0.0322
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0737 0.0713
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0125 0.0175
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.099 0.2275
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.2936 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.0926 0.1978
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0251 0.0191
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.2936 1
Brugia malayi 6-phosphofructokinase 0.0106 0.2936 0.697
Loa Loa (eye worm) hypothetical protein 0.0023 0.0251 0.0474
Brugia malayi acetyltransferase, GNAT family protein 0.0144 0.4158 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0251 0.0191
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.099 0.2381
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Schistosoma mansoni polycystin 1-related 0.0019 0.0125 0.0301
Loa Loa (eye worm) hypothetical protein 0.0023 0.0251 0.0474
Echinococcus granulosus RUN 0.0019 0.0125 0.0175
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0251 0.0313
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0737 0.1808
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.031 0.9523 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0109 0.3037 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3385 0.8114
Brugia malayi PHD-finger family protein 0.0029 0.0425 0.0742
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0062 0.0031
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0671 0.1497
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0106 0.2936 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Trypanosoma brucei calpain, putative 0.0109 0.3037 1
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0125 0.0175
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Schistosoma mansoni hypothetical protein 0.0019 0.0125 0.0301
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.031 0.9523 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.0926 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Brugia malayi MH2 domain containing protein 0.012 0.3385 0.8082
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0144 0.4158 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0106 0.2936 0.9666
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.099 0.2381
Trypanosoma brucei hypothetical protein 0.0109 0.3037 1
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Loa Loa (eye worm) hypothetical protein 0.0044 0.0939 0.2152
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.1556 0.3655
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.031 0.9523 0.952
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.2936 0.7021
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.099 0.2144
Loa Loa (eye worm) hypothetical protein 0.0023 0.0251 0.0474
Loa Loa (eye worm) hypothetical protein 0.0046 0.1001 0.2303
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0057 0.0137
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0125 0.0175
Schistosoma mansoni rab6-interacting 0.0019 0.0125 0.0301
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.043 0.0389
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0029 0.043 0.0666
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.3953 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0251 0.0313
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0251 0.0828
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.0926 0.1978
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.1556 0.3848
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0125 0.0167
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.043 0.0389
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.031 0.9523 0.5
Brugia malayi Bromodomain containing protein 0.0079 0.2053 0.4781
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.031 0.9523 0.9522
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.043 0.0389
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.2936 0.7021
Schistosoma mansoni rab6-interacting 0.0019 0.0125 0.0301
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Chlamydia trachomatis oxoacyl-ACP synthase III 0.031 0.9523 1
Schistosoma mansoni lipoxygenase 0.0019 0.0125 0.0301
Schistosoma mansoni zinc finger protein 0.0023 0.0251 0.0604
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.2936 1
Loa Loa (eye worm) phosphofructokinase 0.0106 0.2936 0.7021
Echinococcus granulosus zinc finger protein 0.0023 0.0251 0.0499
Onchocerca volvulus Huntingtin homolog 0.0123 0.3486 1
Echinococcus granulosus 6 phosphofructokinase 0.0106 0.2936 0.7391
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.099 0.2275
Leishmania major ATP-dependent phosphofructokinase 0.0106 0.2936 0.9666
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.3486 0.8362
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0926 0.223
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.043 0.0389
Brugia malayi hypothetical protein 0.0123 0.3486 0.8334
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0251 0.0191
Brugia malayi Bromodomain containing protein 0.0042 0.086 0.1822
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0737 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0125 0.0167
Schistosoma mansoni lipoxygenase 0.0054 0.1246 0.2998
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0109 0.3037 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0144 0.4158 1
Onchocerca volvulus 0.0023 0.0251 0.0375
Loa Loa (eye worm) hypothetical protein 0.0039 0.075 0.169
Schistosoma mansoni loxhd1 0.0019 0.0125 0.0301
Schistosoma mansoni hypothetical protein 0.0021 0.0173 0.0417
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.043 0.0389
Echinococcus multilocularis RUN 0.0019 0.0125 0.0167
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0236 0.0435
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0251 0.0191
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.2936 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0125 0.0167
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0671 0.1576
Echinococcus multilocularis zinc finger protein 0.0023 0.0251 0.0474
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0251 0.0191
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0926 0.0913
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0125 0.0067
Trypanosoma brucei calpain-like protein, putative 0.0109 0.3037 1
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Brugia malayi 6-phosphofructokinase 0.0106 0.2936 0.697
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3385 0.8114
Echinococcus multilocularis 6 phosphofructokinase 0.0106 0.2936 0.7021
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0251 0.0221
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.099 0.2395
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1802 0.4256
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0251 0.0221
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0251 0.0828
Loa Loa (eye worm) hypothetical protein 0.0019 0.0125 0.0167
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0236 0.0567
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.031 0.9523 0.952
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0125 0.0067
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.2936 0.7061
Onchocerca volvulus Huntingtin homolog 0.0123 0.3486 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.0926 1
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0173 0.0284
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.099 0.2395
Loa Loa (eye worm) acetyltransferase 0.0144 0.4158 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.043 0.0389
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0106 0.2936 0.9666
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0251 0.0191
Schistosoma mansoni bromodomain containing protein 0.0067 0.1672 0.4022
Brugia malayi phosphofructokinase 0.0106 0.2936 0.697
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0057 0.0137
Loa Loa (eye worm) hypothetical protein 0.0019 0.0125 0.0167
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.2936 0.7061
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0057 0.0137
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0106 0.2936 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0251 0.0191
Loa Loa (eye worm) hypothetical protein 0.0123 0.3486 0.8362
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0251 0.0313
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.2936 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0057 0.0137
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0251 0.0191
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0236 0.0458
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.099 0.2381
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 0 % Displacement of specific [3H]- CGS-21,680 in rat striatal membranes A2a receptorat 10e-4 M concentration ChEMBL. 7966162
Ki (binding) = 10300 nM Displacement of specific [125]AB-MECA binding in membranes of CHO cells stably transfected with the rat A3-cDNA ChEMBL. 7966162
Ki (binding) = 30800 nM Tested for the displacement of specific [3H]-PIA in rat brain membranes of A1 receptor ChEMBL. 7966162

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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