Detailed information for compound 46882

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.435 | Formula: C21H21N7O5
  • H donors: 5 H acceptors: 7 LogP: -0.61 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)C1OC(C(C1O)O)n1cnc2c1nc(C#Cc1ccc(cc1)C(=O)N)nc2N
  • InChi: 1S/C21H21N7O5/c1-2-24-20(32)16-14(29)15(30)21(33-16)28-9-25-13-17(22)26-12(27-19(13)28)8-5-10-3-6-11(7-4-10)18(23)31/h3-4,6-7,9,14-16,21,29-30H,2H2,1H3,(H2,23,31)(H,24,32)(H2,22,26,27)
  • InChiKey: SODZZEVQQQTQCC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis carbonic anhydrase II 0.4682 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.4682 1 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4682 1 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4682 1 1
Loa Loa (eye worm) hypothetical protein 0.1446 0.0349 0.0349
Brugia malayi Protein kinase domain containing protein 0.45 0.9455 0.9455
Loa Loa (eye worm) hypothetical protein 0.3388 0.6141 0.6141
Trypanosoma brucei carbonic anhydrase-like protein 0.4682 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1942 0.183 0.183
Onchocerca volvulus 0.1448 0.0356 0.0016
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.3388 0.6141 0.6141
Onchocerca volvulus 0.1446 0.0349 0.0003
Loa Loa (eye worm) hypothetical protein 0.1942 0.183 0.183
Echinococcus granulosus carbonic anhydrase II 0.4682 1 1
Brugia malayi LBP/BPI 0.1446 0.0349 0.0349
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.1942 0.183 0.183
Onchocerca volvulus 0.3388 0.6141 1
Brugia malayi hypothetical protein 0.1446 0.0349 0.0349
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.3388 0.6141 0.6141
Leishmania major carbonic anhydrase-like protein 0.4682 1 0.5
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.1942 0.183 0.183
Loa Loa (eye worm) hypothetical protein 0.1942 0.183 0.183
Brugia malayi Putative carbonic anhydrase 5 precursor 0.4682 1 1
Onchocerca volvulus 0.1942 0.183 0.2558
Echinococcus multilocularis rho associated protein kinase 0.1448 0.0356 0.0356
Echinococcus granulosus rho-associated protein kinase 1 0.1448 0.0356 0.0356
Onchocerca volvulus 0.3388 0.6141 1
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.3388 0.6141 0.6141
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.4682 1 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.1942 0.183 0.183
Brugia malayi hypothetical protein 0.1942 0.183 0.183
Onchocerca volvulus 0.3388 0.6141 1
Plasmodium falciparum carbonic anhydrase 0.1329 0 0.5
Brugia malayi hypothetical protein 0.1942 0.183 0.183
Onchocerca volvulus 0.3388 0.6141 1
Trichomonas vaginalis conserved hypothetical protein 0.1446 0.0349 0.5
Loa Loa (eye worm) hypothetical protein 0.1942 0.183 0.183
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.4682 1 0.5
Onchocerca volvulus 0.1942 0.183 0.2558
Schistosoma mansoni serine/threonine protein kinase 0.1448 0.0356 0.0356
Onchocerca volvulus 0.3388 0.6141 1
Onchocerca volvulus 0.3388 0.6141 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.4682 1 1
Loa Loa (eye worm) hypothetical protein 0.1942 0.183 0.183
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.3388 0.6141 0.6141
Loa Loa (eye worm) hypothetical protein 0.1446 0.0349 0.0349
Loa Loa (eye worm) hypothetical protein 0.1446 0.0349 0.0349
Onchocerca volvulus 0.3388 0.6141 1
Onchocerca volvulus 0.3388 0.6141 1
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.45 0.9455 0.9455
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.1942 0.183 0.183
Toxoplasma gondii hypothetical protein 0.1329 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1446 0.0349 0.0349
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.1942 0.183 0.183

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 6420 nM Functional activity against adenosine A2a receptor from rat aorta. ChEMBL. 7739005
EC50 (functional) > 10 uM Functional activity against adenosine A1 receptor from rat atria. ChEMBL. 7739005
k' (ADMET) = 0.32 Hydrophobicity index (k'') (RP-HPLC pH 7.5) ChEMBL. 7739005
Ki (binding) = 1500 nM Binding affinity against adenosine A2a receptor from rat striatum using [3H]-CGS- 21680 as a radioligand. ChEMBL. 7739005
Ki (binding) = 7498 nM Binding affinity against adenosine A1 receptor from rat brain using [3H]-CHA as a radioligand. ChEMBL. 7739005
Potency ratio (functional) = 0.003 Anti-aggregatory activity against adenosine A2A receptor from rabbit platelets. Potency ratio was reported with reference to the NECA IC50 of 0.2 uM. ChEMBL. 7739005
Selectivity (binding) = 5 Selectivity as the ratio of Ki value towards A1 receptor to that of A2a receptor. ChEMBL. 7739005

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.