Detailed information for compound 349502

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.486 | Formula: C24H23F3N8O3
  • H donors: 1 H acceptors: 6 LogP: 3.77 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1cnn(c1)Cc1noc(n1)c1ccccc1C(F)(F)F
  • InChi: 1S/C24H23F3N8O3/c1-3-9-34-20-18(22(36)35(10-4-2)23(34)37)30-19(31-20)14-11-28-33(12-14)13-17-29-21(38-32-17)15-7-5-6-8-16(15)24(25,26)27/h5-8,11-12H,3-4,9-10,13H2,1-2H3,(H,30,31)
  • InChiKey: IOTRJIZEQHVEOO-UHFFFAOYSA-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
Homo sapiens adenosine A3 receptor Starlite/ChEMBL References
Homo sapiens adenosine A1 receptor Starlite/ChEMBL References
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 %
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
Echinococcus granulosus chromobox protein 1 0.0068 0.2868 0.5712
Echinococcus multilocularis chromobox protein 1 0.0068 0.2868 0.5712
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.0837 0.0946
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0038 0.062 0.07
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0837 0.0232
Giardia lamblia Macrophage migration inhibitory factor 0.0164 1 0.5
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.007 0.2977 0.2977
Trichomonas vaginalis chromobox protein, putative 0.0041 0.0837 0.0232
Trichomonas vaginalis chromobox protein, putative 0.0068 0.2868 0.2397
Echinococcus multilocularis chromobox protein 1 0.0068 0.2868 0.5712
Loa Loa (eye worm) macrophage migration inhibitory factor 2 0.007 0.2977 0.2977
Plasmodium vivax macrophage migration inhibitory factor, putative 0.0164 1 0.5
Schistosoma mansoni chromobox protein 0.0068 0.2868 0.8475
Loa Loa (eye worm) hypothetical protein 0.0148 0.8847 0.8847
Leishmania major macrophage migration inhibitory factor-like protein 0.0164 1 0.5
Brugia malayi jmjC domain containing protein 0.0094 0.4763 0.4577
Loa Loa (eye worm) heterochromatin protein 1 0.0068 0.2868 0.2868
Echinococcus granulosus jumonji domain containing protein 0.004 0.0731 0.0878
Plasmodium falciparum macrophage migration inhibitory factor 0.0164 1 0.5
Schistosoma mansoni jumonji domain containing protein 0.0074 0.3322 1
Echinococcus granulosus chromobox protein 1 0.0068 0.2868 0.5712
Entamoeba histolytica macrophage migration inhibitory factor-like protein 0.0164 1 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.4763 1
Brugia malayi chromobox protein homolog 3 0.0038 0.062 0.0286
Trichomonas vaginalis macrophage migration inhibitory factor, mif, putative 0.0164 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0343 0.0343
Trichomonas vaginalis conserved hypothetical protein 0.0164 1 1
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0731 0.0878
Trichomonas vaginalis chromobox protein, putative 0.0068 0.2868 0.2397
Loa Loa (eye worm) macrophage migration inhibitory factor 0.0164 1 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.4763 1
Schistosoma mansoni chromobox protein 0.0068 0.2868 0.8475
Leishmania major macrophage migration inhibitory factor-like protein 0.0164 1 0.5
Brugia malayi Heterochromatin protein 1 0.0068 0.2868 0.2614
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.2172 0.2172
Loa Loa (eye worm) hypothetical protein 0.0049 0.1422 0.1422
Brugia malayi hypothetical protein 0.0148 0.8847 0.8806
Loa Loa (eye worm) hypothetical protein 0.0038 0.062 0.062
Toxoplasma gondii macrophage migration inhibitory factor, putative 0.0164 1 0.5
Onchocerca volvulus 0.0148 0.8847 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 100 nM Displacement of [3H]ZM241385 from Adenosine A2B receptor expressed in HEK cells ChEMBL. 16275090
Ki (binding) = 100 nM Displacement of [3H]ZM241385 from Adenosine A2B receptor expressed in HEK cells ChEMBL. 16275090
Ki (binding) = 620 nM Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells ChEMBL. 16275090
Ki (binding) = 620 nM Displacement of [125I]AB-MECA from Adenosine A3 receptor expressed in CHO cells ChEMBL. 16275090
Ki (binding) = 1900 nM Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells ChEMBL. 16275090
Ki (binding) = 1900 nM Displacement of [3H]CPX from Adenosine A1 receptor expressed in CHO cells ChEMBL. 16275090
Ki (binding) > 5000 nM Displacement of [3H]ZM241385 from Adenosine A2A receptor expressed in HEK cells ChEMBL. 16275090
Ki (binding) > 5000 nM Displacement of [3H]ZM241385 from Adenosine A2A receptor expressed in HEK cells ChEMBL. 16275090
Ratio Ki (binding) > 50 Selectivity of adenosine A2A receptor over adenosine A2B receptor ChEMBL. 16275090
Ratio Ki (binding) = 6 Selectivity of adenosine A3 receptor over adenosine A2B receptor ChEMBL. 16275090
Ratio Ki (binding) = 19 Selectivity of adenosine A1 receptor over adenosine A2B receptor ChEMBL. 16275090
Ratio Ki (binding) > 50 Selectivity of adenosine A2A receptor over adenosine A2B receptor ChEMBL. 16275090

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.