Detailed information for compound 314461

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.513 | Formula: C26H25FN6O4
  • H donors: 1 H acceptors: 5 LogP: 4.55 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1ccc(cc1)OCc1onc(n1)c1ccc(cc1)F
  • InChi: 1S/C26H25FN6O4/c1-3-13-32-24-21(25(34)33(14-4-2)26(32)35)29-22(30-24)16-7-11-19(12-8-16)36-15-20-28-23(31-37-20)17-5-9-18(27)10-6-17/h5-12H,3-4,13-15H2,1-2H3,(H,29,30)
  • InChiKey: LKWRGPUPPVWOTK-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 A2b receptor Starlite/ChEMBL References
Homo sapiens adenosine A2a receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References
Homo sapiens adenosine A3 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 %
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
Schistosoma mansoni immunophilin 0.0284 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0284 1 0.5
Schistosoma mansoni immunophilin 0.0284 1 1
Loa Loa (eye worm) FKBP5 protein 0.0284 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0284 1 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0284 1 0.5
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0284 1 0.5
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0284 1 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0284 1 0.5
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0284 1 0.5
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0284 1 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0284 1 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0284 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0284 1 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0284 1 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0284 1 0.5
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0284 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0284 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0284 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0284 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0284 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0284 1 1
Echinococcus multilocularis fk506 binding protein 0.0284 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0284 1 0.5
Trichomonas vaginalis immunophilin, putative 0.0284 1 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0284 1 0.5
Trichomonas vaginalis fk506-binding protein, putative 0.0284 1 0.5
Leishmania major fk506-binding protein 1-like protein 0.0284 1 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0284 1 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0284 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 8 nM Binding affinity for adenosine A1 receptor by using as [3H]-CPX radioligand in membranes from Chinese hamster ovary cells ChEMBL. 15664822
Ki (binding) = 8 nM Binding affinity for adenosine A1 receptor by using as [3H]-CPX radioligand in membranes from Chinese hamster ovary cells ChEMBL. 15664822
Ki (binding) > 23 nM Binding affinity for adenosine A2a receptor labeled by [3H]-ZM-241,385 in membranes from HEK-A2A cells ChEMBL. 15664822
Ki (binding) > 23 nM Binding affinity for adenosine A2a receptor labeled by [3H]-ZM-241,385 in membranes from HEK-A2A cells ChEMBL. 15664822
Ki (binding) = 39 nM Binding affinity for adenosine A3 receptor by displacement of specific binding of [125I]-AB-MECA in membranes from CHO-A3 cells ChEMBL. 15664822
Ki (binding) = 39 nM Binding affinity for adenosine A3 receptor by displacement of specific binding of [125I]-AB-MECA in membranes from CHO-A3 cells ChEMBL. 15664822
Ki (binding) = 215 nM Binding affinity for adenosine A2b receptor by using as [3H]-ZM-241,385 (14 nM) radioligand in membranes from HEK-A2B cells ChEMBL. 15664822
Ki (binding) = 215 nM Binding affinity for adenosine A2b receptor by using as [3H]-ZM-241,385 radioligand in membranes from HEK-A2B cells ChEMBL. 15664822
Ki (binding) = 215 nM Binding affinity for adenosine A2b receptor by using as [3H]-ZM-241,385 (14 nM) radioligand in membranes from HEK-A2B cells ChEMBL. 15664822
Ki (binding) = 215 nM Binding affinity for adenosine A2b receptor by using as [3H]-ZM-241,385 radioligand in membranes from HEK-A2B cells ChEMBL. 15664822
Ki (binding) = 1830 nM Binding affinity for adenosine A1 receptor by using as [3H]-CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells ChEMBL. 15664822
Ki (binding) = 1830 nM Binding affinity for adenosine A1 receptor by using as [3H]-CPX (0.5 nM) radioligand in membranes from Chinese hamster ovary cells ChEMBL. 15664822
Ki (binding) > 5000 nM Binding affinity for adenosine A2a receptor by using as [3H]-ZM-241,385 (2 nM) radioligand in membranes from HEK-A2A cells ChEMBL. 15664822
Ki (binding) > 5000 nM Binding affinity for adenosine A2a receptor by using as [3H]-ZM-241,385 (2 nM) radioligand in membranes from HEK-A2A cells ChEMBL. 15664822

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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