Detailed information for compound 513771

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 544.641 | Formula: C31H36N4O5
  • H donors: 2 H acceptors: 4 LogP: 4.04 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c2cc([nH]c2c(=O)n(c1=O)CCC)c1ccc(cc1)OCC(=O)N1CCC(CC1)(O)c1ccccc1
  • InChi: 1S/C31H36N4O5/c1-3-16-34-26-20-25(32-28(26)29(37)35(17-4-2)30(34)38)22-10-12-24(13-11-22)40-21-27(36)33-18-14-31(39,15-19-33)23-8-6-5-7-9-23/h5-13,20,32,39H,3-4,14-19,21H2,1-2H3
  • InChiKey: VCHSWNYVNZOQFN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a 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
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0477 0.2733
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.028 0.028
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0571 0.0571
Schistosoma mansoni hypothetical protein 0.0137 0.5082 0.7269
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Echinococcus multilocularis musashi 0.0029 0.0571 0.0466
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.028 0.0172
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.4722 0.4722
Echinococcus granulosus survival motor neuron protein 1 0.0254 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0026 0.0434 0.1305
Echinococcus multilocularis lamin 0.0029 0.0571 0.0466
Schistosoma mansoni nuclear hormone receptor 0.0022 0.028 0.0359
Loa Loa (eye worm) RNA binding protein 0.0069 0.223 0.223
Brugia malayi nuclear hormone receptor 0.0022 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0041 0.1071 0.1071
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.028 0.0172
Loa Loa (eye worm) bromodomain containing protein 0.0019 0.0138 0.0138
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.1665 1
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0055 0.1665 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0026 0.0434 0.1305
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.028 0.028
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.028 0.028
Onchocerca volvulus 0.0029 0.0571 0.1429
Brugia malayi Muscleblind-like protein 0.016 0.6074 0.6074
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.009 0.3126 0.305
Treponema pallidum ribonuclease H (rnhA) 0.0024 0.0348 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.028 0.028
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0477 0.2733
Echinococcus multilocularis mitogen activated protein kinase 3 0.0055 0.1665 0.1572
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.028 0.0172
Echinococcus granulosus FTZ F1 alpha 0.0022 0.028 0.0172
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.028 0.028
Schistosoma mansoni coup transcription factor 0.0022 0.028 0.0359
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0044 0.1177 0.1177
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.028 0.028
Echinococcus multilocularis muscleblind protein 1 0.016 0.6074 0.6031
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.011 0.0114
Brugia malayi nuclear receptor NHR-88 0.0022 0.028 0.028
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.028 0.0359
Schistosoma mansoni hypothetical protein 0.0022 0.0271 0.0346
Loa Loa (eye worm) hypothetical protein 0.0046 0.1264 0.1264
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0052 0.1515 0.1515
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.028 0.028
Echinococcus multilocularis muscleblind protein 0.016 0.6074 0.6031
Brugia malayi bZIP transcription factor family protein 0.009 0.3126 0.3126
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.028 0.0172
Brugia malayi steroid hormone receptor 0.0022 0.028 0.028
Brugia malayi ecdysteroid receptor 0.0022 0.028 0.028
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.028 0.0172
Schistosoma mansoni hypothetical protein 0.0182 0.6979 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0357 0.025
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.028 0.028
Echinococcus granulosus muscleblind protein 0.016 0.6074 0.6031
Schistosoma mansoni tar DNA-binding protein 0.0069 0.223 0.3165
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.028 0.028
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.0434 0.1305
Echinococcus granulosus mitogen activated protein kinase 3 0.0055 0.1665 0.1572
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.1665 1
Brugia malayi RNase H family protein 0.0024 0.0348 0.0348
Loa Loa (eye worm) hypothetical protein 0.0029 0.0548 0.0548
Schistosoma mansoni tar DNA-binding protein 0.0069 0.223 0.3165
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0477 0.0982
Schistosoma mansoni phosphoglucomutase 0.0024 0.0348 0.0457
Echinococcus multilocularis lamin dm0 0.0029 0.0571 0.0466
Brugia malayi MH2 domain containing protein 0.0128 0.4722 0.4722
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0055 0.1665 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0159 0.6021 0.5976
Brugia malayi hypothetical protein 0.0027 0.0477 0.0477
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.028 0.0359
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.028 0.028
Echinococcus granulosus jun protein 0.009 0.3126 0.305
Giardia lamblia Kinase, CMGC MAPK 0.0055 0.1665 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.028 0.028
Schistosoma mansoni serine/threonine protein kinase 0.0055 0.1665 0.2351
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.028 0.028
Loa Loa (eye worm) TAR-binding protein 0.0069 0.223 0.223
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0357 0.047
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.028 0.028
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.009 0.3126 0.305
Onchocerca volvulus 0.0071 0.2314 1
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0055 0.1665 1
Brugia malayi RNase H family protein 0.0024 0.0348 0.0348
Brugia malayi Bromodomain containing protein 0.008 0.2722 0.2722
Echinococcus granulosus intermediate filament protein 0.0029 0.0571 0.0466
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.028 0.0359
Brugia malayi MAP kinase sur-1 0.0055 0.1665 0.1665
Schistosoma mansoni lamin 0.0029 0.0571 0.0777
Loa Loa (eye worm) hypothetical protein 0.0018 0.011 0.011
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0477 0.1447
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0477 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0039 0.0961 0.086
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.028 0.0359
Trypanosoma cruzi ribonuclease H1, putative 0.0024 0.0348 0.1942
Echinococcus granulosus lamin 0.0029 0.0571 0.0466
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0064 0.2032 0.1944
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0055 0.1665 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.223 0.3165
Loa Loa (eye worm) hypothetical protein 0.0076 0.2529 0.2529
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.028 0.0172
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0357 0.025
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.223 0.223
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.028 0.028
Schistosoma mansoni hypothetical protein 0.0182 0.6979 1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0137 0.5082 0.5027
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0055 0.1665 1
Echinococcus granulosus ribonuclease H1 0.0024 0.0348 0.0241
Trypanosoma brucei ribonuclease H1 0.0024 0.0348 0.1028
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0055 0.1665 0.5294
Echinococcus multilocularis survival motor neuron protein 1 0.0254 1 1
Schistosoma mansoni zinc finger protein 0.0021 0.0224 0.0277
Loa Loa (eye worm) hypothetical protein 0.016 0.6074 0.6074
Schistosoma mansoni bromodomain containing protein 0.0068 0.2194 0.3113
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.028 0.0172
Loa Loa (eye worm) hypothetical protein 0.016 0.6074 0.6074
Trypanosoma brucei protein kinase, putative 0.0055 0.1665 0.5294
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.011 0.0114
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.028 0.0359
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0064 0.2032 0.1944
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.1665 1
Brugia malayi intermediate filament protein 0.0029 0.0571 0.0571
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.028 0.0172
Schistosoma mansoni tar DNA-binding protein 0.0069 0.223 0.3165
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.028 0.0359
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.028 0.0172
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0571 0.0571
Echinococcus multilocularis jun protein 0.009 0.3126 0.305
Brugia malayi RNA binding protein 0.0069 0.223 0.223
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0055 0.1665 0.1665
Leishmania major hypothetical protein, conserved 0.0027 0.0477 0.2733
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.028 0.028
Echinococcus multilocularis tar DNA binding protein 0.0069 0.223 0.2143
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0055 0.1665 1
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.1665 1
Schistosoma mansoni hypothetical protein 0.0052 0.1515 0.2136
Schistosoma mansoni thyroid hormone receptor 0.0159 0.6021 0.8621
Echinococcus multilocularis geminin 0.0182 0.6979 0.6946
Brugia malayi PHD-finger family protein 0.0027 0.0464 0.0464
Loa Loa (eye worm) hypothetical protein 0.0088 0.3023 0.3023
Echinococcus multilocularis mitogen activated protein kinase 0.0055 0.1665 0.1572
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Schistosoma mansoni phosphoglucomutase 0.0024 0.0348 0.0457
Schistosoma mansoni hypothetical protein 0.009 0.3117 0.4442
Onchocerca volvulus Ribonuclease H1 homolog 0.0024 0.0348 0.0334
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.223 0.223
Brugia malayi RNase H family protein 0.0024 0.0348 0.0348
Schistosoma mansoni phosphoglucomutase 0.0024 0.0348 0.0457
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.028 0.028
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.028 0.028
Echinococcus granulosus lamin dm0 0.0029 0.0571 0.0466
Schistosoma mansoni lamin 0.0029 0.0571 0.0777
Loa Loa (eye worm) hypothetical protein 0.0029 0.0571 0.0571
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0477 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.028 0.0172
Trypanosoma brucei ingi protein (ORF1) 0.0026 0.0434 0.1305
Echinococcus multilocularis zinc finger protein 0.0021 0.0224 0.0115
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0137 0.5082 0.5027
Loa Loa (eye worm) hypothetical protein 0.0254 1 1
Leishmania major ribonuclease H1, putative 0.0024 0.0348 0.1942
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.028 0.0359
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.028 0.028
Schistosoma mansoni survival motor neuron protein 0.0052 0.1515 0.2136
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.028 0.0172
Trypanosoma brucei unspecified product 0.0026 0.0434 0.1305
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.028 0.0172
Schistosoma mansoni hypothetical protein 0.0073 0.2417 0.3435
Echinococcus multilocularis ribonuclease H1 0.0024 0.0348 0.0241
Echinococcus granulosus geminin 0.0182 0.6979 0.6946
Brugia malayi hypothetical protein 0.0017 0.0075 0.0075
Echinococcus granulosus tar DNA binding protein 0.0069 0.223 0.2143
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.028 0.0359
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0571 0.0571
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0477 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0039 0.0961 0.086
Echinococcus granulosus zinc finger protein 0.0021 0.0224 0.0115
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.028 0.0359
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0024 0.0348 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.4722 0.4722
Schistosoma mansoni jun-related protein 0.0073 0.2417 0.3435
Schistosoma mansoni tar DNA-binding protein 0.0069 0.223 0.3165
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.028 0.0172
Brugia malayi hypothetical protein 0.0071 0.2314 0.2314
Trichomonas vaginalis CMGC family protein kinase 0.0055 0.1665 1
Trypanosoma brucei RNA helicase, putative 0.009 0.3117 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.011 0.0114
Schistosoma mansoni intermediate filament proteins 0.0029 0.0571 0.0777
Onchocerca volvulus 0.0029 0.0571 0.1429
Schistosoma mansoni thyroid hormone receptor 0.0159 0.6021 0.8621
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.028 0.0172
Onchocerca volvulus 0.0052 0.1515 0.6074
Trypanosoma cruzi ribonuclease H1, putative 0.0024 0.0348 0.1942
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0271 0.0271
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Brugia malayi TAR-binding protein 0.0069 0.223 0.223
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.028 0.0172
Loa Loa (eye worm) hypothetical protein 0.0022 0.028 0.028
Loa Loa (eye worm) hypothetical protein 0.0027 0.0477 0.0477
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.011 0.0114
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.028 0.0172
Brugia malayi Bromodomain containing protein 0.0041 0.1068 0.1068
Echinococcus granulosus mitogen activated protein kinase 0.0055 0.1665 0.1572

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.87 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
Ki (binding) = -5.94 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) 0 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) 0 Displacement of [3H]NECA from human adenosine A3 receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) = 5.94 Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in CHO cells ChEMBL. 18226909
Log Ki (binding) = 7.87 Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells ChEMBL. 18226909
Ratio (binding) = 85.1 Selectivity index, ratio for human adenosine A2A receptor to human adenosine A2B receptor ChEMBL. 18226909

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.