Detailed information for compound 157432

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 407.466 | Formula: C22H25N5O3
  • H donors: 1 H acceptors: 4 LogP: 2.41 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC1C(=O)c2nc([nH]c2N(C1=O)C)CCN1N=C(CCC1=O)c1ccccc1
  • InChi: 1S/C22H25N5O3/c1-3-7-15-20(29)19-21(26(2)22(15)30)24-17(23-19)12-13-27-18(28)11-10-16(25-27)14-8-5-4-6-9-14/h4-6,8-9,15H,3,7,10-13H2,1-2H3,(H,23,24)
  • InChiKey: GVANALCCWSDROI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A1 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 hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) cytochrome P450 family protein 0.0025 0.042 0.0506
Echinococcus granulosus GPCR family 2 0.0015 0.016 0.0112
Brugia malayi vesicular acetylcholine transporter unc-17 0.0214 0.5298 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0107 0.2524 1
Schistosoma mansoni ap endonuclease 0.0018 0.0236 0.0236
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0015 0.0151 0.0103
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.5005 0.943
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1013 0.166
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.016 0.0112
Entamoeba histolytica hypothetical protein 0.0035 0.0666 1
Schistosoma mansoni hypothetical protein 0.0395 1 1
Entamoeba histolytica hypothetical protein 0.0035 0.0666 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0544 0.0544
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0396 0.0996
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1013 0.166
Brugia malayi Pre-SET motif family protein 0.0202 0.5005 0.943
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0236 0.0165
Schistosoma mansoni cpg binding protein 0.0059 0.129 0.129
Onchocerca volvulus 0.0056 0.1207 0.128
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0015 0.0151 0.0103
Brugia malayi F/Y-rich N-terminus family protein 0.0018 0.0234 0.0142
Trichomonas vaginalis set domain proteins, putative 0.023 0.5724 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0236 0.3197
Brugia malayi isocitrate dehydrogenase 0.0015 0.0161 0.0001
Toxoplasma gondii exonuclease III APE 0.0018 0.0236 0.0318
Plasmodium vivax SET domain protein, putative 0.003 0.0544 1
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0396 0.0515
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0015 0.0161 0.0161
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.0214 0.5298 1
Leishmania major sterol 24-c-methyltransferase, putative 0.0192 0.4728 1
Echinococcus granulosus vesicular acetylcholine transporter 0.0214 0.5298 0.5275
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0236 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0618 0.0892
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0015 0.0151 0.0103
Schistosoma mansoni hypothetical protein 0.0015 0.016 0.016
Echinococcus multilocularis GPCR, family 2 0.0015 0.016 0.0112
Schistosoma mansoni hypothetical protein 0.0035 0.0666 0.0666
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0236 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.2184 0.3939
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0192 0.4728 1
Schistosoma mansoni cpg binding protein 0.0059 0.129 0.129
Leishmania major sterol 24-c-methyltransferase, putative 0.0192 0.4728 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0544 0.0544
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0396 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0236 0.0148
Plasmodium vivax ataxin-2 like protein, putative 0.0024 0.0396 0.6144
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0236 0.0165
Brugia malayi CXXC zinc finger family protein 0.0056 0.1207 0.2038
Schistosoma mansoni hypothetical protein 0.0033 0.0618 0.0618
Loa Loa (eye worm) isocitrate dehydrogenase 0.0015 0.0161 0.0001
Schistosoma mansoni hypothetical protein 0.0015 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.0024 0.0396 0.0459
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0236 0.1964
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0544 0.0544
Brugia malayi hypothetical protein 0.0035 0.0666 0.0984
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0544 0.0544
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0161 0.0113
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0192 0.4728 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.016 0.0112
Brugia malayi Cytochrome P450 family protein 0.0025 0.042 0.0506
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0236 0.0189
Brugia malayi Isocitrate dehydrogenase 0.0015 0.0161 0.0001
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0236 0.5
Schistosoma mansoni cpg binding protein 0.0056 0.1207 0.1207
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0544 0.0498
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0018 0.0239 0.0192
Schistosoma mansoni vesicular acetylcholine transporter 0.0214 0.5298 0.5298
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.01 0.2353 0.4801
Echinococcus multilocularis dnaJ subfamily B 0.0395 1 1
Echinococcus granulosus mixed lineage leukemia protein mll 0.0015 0.0151 0.0103
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0544 0.0498
Trypanosoma brucei Sterol methyltransferase, putative 0.0192 0.4728 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0236 0.0148
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0161 0.0113
Loa Loa (eye worm) histone methyltransferase 0.0018 0.0239 0.0153
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0666 0.062
Echinococcus multilocularis isocitrate dehydrogenase 0.0015 0.0161 0.0113
Onchocerca volvulus 0.023 0.5724 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0236 0.0189
Loa Loa (eye worm) CXXC zinc finger family protein 0.0056 0.1207 0.2038
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0544 0.1621
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0015 0.0161 0.0113
Leishmania major hypothetical protein, conserved 0.0024 0.0396 0.0515
Echinococcus multilocularis vesicular acetylcholine transporter 0.0214 0.5298 0.5275
Trypanosoma brucei sterol 24-c-methyltransferase, putative 0.0192 0.4728 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0119 0.2851 0.2851
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0236 0.0165
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0018 0.0239 0.0192
Entamoeba histolytica hypothetical protein 0.0035 0.0666 1
Loa Loa (eye worm) hypothetical protein 0.003 0.0544 0.0747
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0666 0.062
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0015 0.0161 0.0113
Echinococcus granulosus cpg binding protein 0.0059 0.129 0.1247
Brugia malayi S-adenosyl-methionine cycloartenol-C24-methyltransferase 0.0093 0.2184 0.3939
Plasmodium falciparum ataxin-2 like protein, putative 0.0024 0.0396 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0666 0.0666
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.016 0.0112
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0192 0.4728 1
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.0214 0.5298 0.9177
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0396 0.0515
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0015 0.0151 0.0151
Entamoeba histolytica hypothetical protein 0.0035 0.0666 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0236 0.0165
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0236 0.0256
Brugia malayi Pre-SET motif family protein 0.003 0.0544 0.0747
Brugia malayi hypothetical protein 0.0016 0.0173 0.0024
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0396 0.0515
Trypanosoma cruzi sterol 24-c-methyltransferase, putative 0.0192 0.4728 1
Brugia malayi hypothetical protein 0.0024 0.0396 0.0459
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0236 0.0256
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0485 0.0439
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.016 0.0112
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0544 0.0498
Schistosoma mansoni hypothetical protein 0.0015 0.016 0.016
Loa Loa (eye worm) hypothetical protein 0.0048 0.1013 0.166
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0236 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1013 0.166
Echinococcus multilocularis cpg binding protein 0.0059 0.129 0.1247
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0236 0.5
Schistosoma mansoni ap endonuclease 0.0018 0.0236 0.0236
Schistosoma mansoni hypothetical protein 0.0011 0.0049 0.0049
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0015 0.0161 0.0113
Schistosoma mansoni hypothetical protein 0.0015 0.016 0.016
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0618 0.0892

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.76 uM Binding affinity at adenosine A1 receptor. ChEMBL. 15139758
Ki (binding) = 0.76 uM Binding affinity at adenosine A1 receptor. ChEMBL. 15139758

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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