Detailed information for compound 225676

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)C1OC(C(C1O)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)
  • InChiKey: JGOAVWGPNCDCCZ-UHFFFAOYSA-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
Loa Loa (eye worm) phosphofructokinase 0.0106 0.2936 0.7021
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.2936 1
Schistosoma mansoni lipoxygenase 0.0019 0.0125 0.0301
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.0926 0.1978
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.031 0.9523 0.952
Loa Loa (eye worm) hypothetical protein 0.0046 0.1001 0.2303
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0125 0.0175
Echinococcus granulosus histone acetyltransferase KAT2B 0.0138 0.3953 1
Brugia malayi acetyltransferase, GNAT family protein 0.0144 0.4158 1
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0109 0.3037 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.099 0.2144
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0057 0.0137
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.043 0.0389
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0109 0.3037 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Echinococcus granulosus Polycystic kidney disease protein 0.0019 0.0125 0.0175
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0057 0.0137
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Echinococcus multilocularis zinc finger protein 0.0023 0.0251 0.0474
Entamoeba histolytica acetyltransferase, GNAT family 0.0038 0.0737 0.1808
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0251 0.0313
Echinococcus multilocularis RUN 0.0019 0.0125 0.0167
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0251 0.0191
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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.099 0.2381
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.099 0.2275
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0106 0.2936 0.2914
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0251 0.0191
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.2936 0.7061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.099 0.2381
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0029 0.043 0.0666
Echinococcus granulosus 6 phosphofructokinase 0.0106 0.2936 0.7391
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0017 0.0057 0.0137
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0251 0.0221
Trypanosoma brucei calpain-like protein, putative 0.0109 0.3037 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0144 0.4158 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.3486 0.8362
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.031 0.9523 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Schistosoma mansoni zinc finger protein 0.0023 0.0251 0.0604
Chlamydia trachomatis oxoacyl-ACP synthase III 0.031 0.9523 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.1556 0.3655
Loa Loa (eye worm) doublecortin family protein 0.0019 0.0125 0.0167
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.1556 0.3848
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0106 0.2936 0.9666
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Brugia malayi PHD-finger family protein 0.0029 0.0425 0.0742
Loa Loa (eye worm) hypothetical protein 0.0123 0.3486 0.8362
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Echinococcus multilocularis 6 phosphofructokinase 0.0106 0.2936 0.7021
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1
Onchocerca volvulus 0.0023 0.0251 0.0375
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.0671 0.1576
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.0926 1
Schistosoma mansoni lipoxygenase 0.0054 0.1246 0.2998
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0054 0.1246 0.3053
Brugia malayi phosphofructokinase 0.0106 0.2936 0.697
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0106 0.2936 1
Echinococcus granulosus zinc finger protein 0.0023 0.0251 0.0499
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0236 0.0567
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0189 0.0322
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0125 0.0167
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0251 0.0191
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0236 0.0435
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3385 0.8114
Trypanosoma brucei calpain, putative 0.0109 0.3037 1
Schistosoma mansoni polycystin 1-related 0.0019 0.0125 0.0301
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0236 0.0458
Trypanosoma brucei hypothetical protein 0.0109 0.3037 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.043 0.0389
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0251 0.0191
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Onchocerca volvulus Huntingtin homolog 0.0123 0.3486 1
Mycobacterium ulcerans hypothetical protein 0.0023 0.0251 0.0191
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0251 0.0828
Mycobacterium ulcerans epoxide hydrolase EphA 0.0325 1 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0251 0.0828
Echinococcus multilocularis lipoxygenase domain containing protein 0.0019 0.0125 0.0167
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0251 0.0221
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0251 0.0313
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0029 0.043 0.0389
Mycobacterium ulcerans 6-phosphofructokinase 0.0106 0.2936 0.2892
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Schistosoma mansoni rab6-interacting 0.0019 0.0125 0.0301
Brugia malayi Bromodomain containing protein 0.0042 0.086 0.1822
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.2936 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.031 0.9523 0.952
Brugia malayi 6-phosphofructokinase 0.0106 0.2936 0.697
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.031 0.9523 0.952
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3385 0.8114
Schistosoma mansoni 6-phosphofructokinase 0.0106 0.2936 0.7061
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.099 0.2275
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Brugia malayi hypothetical protein 0.0123 0.3486 0.8334
Schistosoma mansoni methyl-cpg binding protein mbd 0.0017 0.0057 0.0137
Schistosoma mansoni hypothetical protein 0.0021 0.0173 0.0417
Onchocerca volvulus Huntingtin homolog 0.0123 0.3486 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0038 0.0737 0.0713
Schistosoma mansoni rab6-interacting 0.0019 0.0125 0.0301
Loa Loa (eye worm) hypothetical protein 0.0071 0.1802 0.4256
Plasmodium falciparum LCCL domain-containing protein 0.0019 0.0125 0.0067
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.2936 1
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.2936 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0251 0.0828
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.2936 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.0125 0.0167
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0062 0.0031
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.031 0.9523 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.099 0.2395
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0054 0.1246 0.29
Brugia malayi 6-phosphofructokinase 0.0106 0.2936 0.697
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1
Plasmodium vivax multidomain scavenger receptor, putative 0.0019 0.0125 0.0067
Loa Loa (eye worm) hypothetical protein 0.0023 0.0251 0.0474
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0144 0.4158 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0029 0.043 0.0389
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0251 0.0191
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.0926 0.223
Brugia malayi MH2 domain containing protein 0.012 0.3385 0.8082
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.0926 0.1978
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.031 0.9523 0.5
Entamoeba histolytica phosphofructokinase, putative 0.0106 0.2936 1
Loa Loa (eye worm) acetyltransferase 0.0144 0.4158 1
Brugia malayi Bromodomain containing protein 0.0079 0.2053 0.4781
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.2936 0.7021
Loa Loa (eye worm) hypothetical protein 0.0039 0.075 0.169
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0106 0.2936 1
Schistosoma mansoni bromodomain containing protein 0.0067 0.1672 0.4022
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.099 0.2395
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.0926 0.0913
Giardia lamblia Histone acetyltransferase GCN5 0.0038 0.0737 1
Echinococcus multilocularis Polycystic kidney disease protein 0.0019 0.0125 0.0167
Trichomonas vaginalis phosphofructokinase, putative 0.0106 0.2936 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0251 0.0474
Echinococcus granulosus lipoxygenase domain containing protein 0.0019 0.0125 0.0175
Loa Loa (eye worm) hypothetical protein 0.0019 0.0125 0.0167
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.031 0.9523 0.9522
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Loa Loa (eye worm) hypothetical protein 0.0044 0.0939 0.2152
Leishmania major ATP-dependent phosphofructokinase 0.0106 0.2936 0.9666
Loa Loa (eye worm) hypothetical protein 0.0023 0.0251 0.0474
Loa Loa (eye worm) hypothetical protein 0.0017 0.0062 0.0012
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.0671 0.1497
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.099 0.2275
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0173 0.0284
Schistosoma mansoni loxhd1 0.0019 0.0125 0.0301
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.043 0.0389
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0251 0.0191
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0106 0.2936 0.9666
Loa Loa (eye worm) 6-phosphofructokinase 0.0106 0.2936 0.7021
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.0926 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0029 0.043 0.0389
Echinococcus granulosus RUN 0.0019 0.0125 0.0175
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0109 0.3037 1
Entamoeba histolytica fatty acid elongase, putative 0.004 0.0804 0.2058
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.099 0.2381
Schistosoma mansoni hypothetical protein 0.0019 0.0125 0.0301
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0109 0.3037 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0251 0.0191

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
Selectivity ratio (binding) = 3 Selectivity ratio (Ki's)for A1 and A3 receptors in rat brain ChEMBL. 7966162
Selectivity ratio (binding) > 10 Selectivity for A2a and A3 receptors in rat brain as ratio of Ki 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

1 literature reference was collected for this gene.

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