Detailed information for compound 225191

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.618 | Formula: C29H34N6O4
  • H donors: 5 H acceptors: 6 LogP: 3.76 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(NC1CCCC1)nc2NCC(c1ccccc1)c1ccccc1
  • InChi: 1S/C29H34N6O4/c36-16-22-24(37)25(38)28(39-22)35-17-31-23-26(33-29(34-27(23)35)32-20-13-7-8-14-20)30-15-21(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-6,9-12,17,20-22,24-25,28,36-38H,7-8,13-16H2,(H2,30,32,33,34)/t22-,24-,25-,28-/m1/s1
  • InChiKey: BEWLOOLKMOTCKY-ZYWWQZICSA-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 A2a receptor Starlite/ChEMBL References
Cavia porcellus 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
Onchocerca volvulus Adenosine A1 receptor   326 aa 306 aa 20.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Adenosine A1 receptor   326 aa 340 aa 28.8 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 304 aa 21.4 %
Onchocerca volvulus Adenosine A1 receptor   326 aa 328 aa 20.4 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 313 aa 20.8 %
Schistosoma mansoni dro/myosuppressin receptor Adenosine A1 receptor   326 aa 319 aa 21.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Adenosine A1 receptor   326 aa 317 aa 21.1 %
Schistosoma mansoni opsin-like receptor Adenosine A1 receptor   326 aa 309 aa 21.0 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Adenosine A1 receptor   326 aa 326 aa 26.4 %
Brugia malayi hypothetical protein Adenosine A1 receptor   326 aa 305 aa 21.0 %
Schistosoma mansoni peptide (allatostatin)-like receptor Adenosine A1 receptor   326 aa 327 aa 23.9 %
Echinococcus multilocularis allatostatin A receptor Adenosine A1 receptor   326 aa 305 aa 24.3 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Adenosine A1 receptor   326 aa 287 aa 23.3 %
Echinococcus granulosus allatostatin A receptor Adenosine A1 receptor   326 aa 305 aa 24.3 %
Brugia malayi follicle stimulating hormone receptor adenosine A2a receptor 412 aa 336 aa 22.3 %
Schistosoma mansoni neuropeptide receptor Adenosine A1 receptor   326 aa 276 aa 23.2 %
Schistosoma japonicum 5-hydroxytryptamine receptor 4, putative Adenosine A1 receptor   326 aa 300 aa 25.3 %
Loa Loa (eye worm) neuropeptide F receptor Adenosine A1 receptor   326 aa 321 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0711 0.9025 0.7359
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0499 0.6046 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0761 0.9739 0.5
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0069 0 0.5
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0069 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 36 nM In vitro inhibition of human neutrophil activation via Adenosine A2A receptor. ChEMBL. 10714510
Ki (binding) = 36 nM In vitro inhibition of human neutrophil activation via Adenosine A2A receptor. ChEMBL. 10714510
Ki (binding) > 612 nM Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor. ChEMBL. 10714510
Ki (binding) > 612 nM Ex vivo inhibition of guinea pig ileum twitch via Adenosine A1 receptor. ChEMBL. 10714510

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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