Detailed information for compound 215545

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 486.607 | Formula: C25H38N6O4
  • H donors: 4 H acceptors: 6 LogP: 3.6 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1OC(C([C@H]1NC(=O)CCCC1CCCCC1)O)n1cnc2c1ncnc2NC1CCCC1
  • InChi: 1S/C25H38N6O4/c32-13-18-20(30-19(33)12-6-9-16-7-2-1-3-8-16)22(34)25(35-18)31-15-28-21-23(26-14-27-24(21)31)29-17-10-4-5-11-17/h14-18,20,22,25,32,34H,1-13H2,(H,30,33)(H,26,27,29)/t18?,20-,22?,25?/m0/s1
  • InChiKey: RHROUUGFKNZHJA-MNUQAPKUSA-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 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
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 315 aa 21.6 %
Loa Loa (eye worm) hypothetical protein Adenosine A1 receptor   326 aa 300 aa 24.3 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.1 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Echinococcus granulosus neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 24.6 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 316 aa 19.9 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 286 aa 22.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 24.8 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 311 aa 21.2 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 21.2 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 286 aa 26.9 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 303 aa 24.1 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 274 aa 22.6 %
Schistosoma japonicum Alpha-1A adrenergic receptor, putative Adenosine A1 receptor   326 aa 295 aa 28.1 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 326 aa 22.1 %
Echinococcus granulosus thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 23.1 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Adenosine A1 receptor   326 aa 321 aa 22.7 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Echinococcus multilocularis neuropeptide receptor Adenosine A1 receptor   326 aa 299 aa 22.4 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 323 aa 20.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0126 0.7224 0.7224
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0162 1 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0126 0.7224 0.7224
Echinococcus multilocularis proteasome (prosome, macropain) 0.0162 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0162 1 1
Echinococcus granulosus proteasome prosome macropain 0.0162 1 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0078 0.3546 0.3546
Plasmodium vivax proteasome subunit beta type-1, putative 0.0126 0.7224 0.7224
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0078 0.3546 0.3546
Giardia lamblia Proteasome subunit beta type 1 0.0126 0.7224 0.7224
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0162 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0126 0.7224 0.7224
Toxoplasma gondii proteasome subunit beta type, putative 0.0162 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0162 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0162 1 1
Loa Loa (eye worm) proteasome subunit beta type 2 0.0078 0.3546 0.3546
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0126 0.7224 0.7224
Giardia lamblia Proteasome subunit beta type 2 0.0078 0.3546 0.3546
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0032 0 0.5
Leishmania major proteasome beta 2 subunit, putative 0.0078 0.3546 0.3546
Trypanosoma cruzi 20S proteasome subunit 0.0078 0.3546 0.3546
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0162 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0162 1 1
Mycobacterium ulcerans proteasome PrcB 0.0162 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0162 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0162 1 1
Plasmodium vivax proteasome subunit beta type-2, putative 0.0078 0.3546 0.3546
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0078 0.3546 0.3546
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0162 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0162 1 1
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0078 0.3546 0.3546
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0126 0.7224 0.7224
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0078 0.3546 0.3546
Plasmodium vivax proteasome subunit beta type-5, putative 0.0162 1 1
Brugia malayi proteasome subunit beta type 1 0.0126 0.7224 0.7224
Brugia malayi proteasome subunit beta type 2 0.0078 0.3546 0.3546
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0078 0.3546 0.3546
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0078 0.3546 0.3546
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0126 0.7224 0.7224
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0078 0.3546 0.3546
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0078 0.3546 0.3546
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0126 0.7224 0.7224
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0126 0.7224 0.7224
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0162 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0126 0.7224 0.7224
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0126 0.7224 0.7224
Onchocerca volvulus Notchless protein homolog 0.0032 0 0.5
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0078 0.3546 0.3546
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0126 0.7224 0.7224
Trypanosoma brucei proteasome beta 6 subunit 0.0126 0.7224 0.7224
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0078 0.3546 0.3546

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 74 % Afffinity for adenosine A2a receptor of rat striatal membrane using [3H]-CGS- 21680 at 10e-5 M ChEMBL. 9371242
Inhibition (binding) = 74 % Afffinity for adenosine A2a receptor of rat striatal membrane using [3H]-CGS- 21680 at 10e-5 M ChEMBL. 9371242
Ki (binding) = 0.15 uM Afffinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex ChEMBL. 9371242
Ki (binding) = 0.15 uM Afffinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex ChEMBL. 9371242
Ki (binding) = 0.19 uM Afffinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane. ChEMBL. 9371242
Ki (binding) = 0.19 uM Afffinity for adenosine A1 receptor was determined, in the absence of GTP in rat cortical membrane. ChEMBL. 9371242
Ratio (binding) = 0.8 GTP shift ratio of the apparent Ki values in the presence and absence of GTP. ChEMBL. 9371242
Ratio (binding) = 0.8 GTP shift ratio of the apparent Ki values in the presence and absence of GTP. ChEMBL. 9371242

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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