Detailed information for compound 310311

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.368 | Formula: C22H23Cl2N7O5
  • H donors: 5 H acceptors: 7 LogP: 0.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CNC(=O)[C@@]12C[C@@H]2[C@@H]([C@H]([C@@H]1O)O)n1cnc2c1nc(Cl)nc2NCc1cc(Cl)ccc1OCC(=O)N
  • InChi: 1S/C22H23Cl2N7O5/c1-26-20(35)22-5-11(22)15(16(33)17(22)34)31-8-28-14-18(29-21(24)30-19(14)31)27-6-9-4-10(23)2-3-12(9)36-7-13(25)32/h2-4,8,11,15-17,33-34H,5-7H2,1H3,(H2,25,32)(H,26,35)(H,27,29,30)/t11-,15-,16+,17+,22+/m1/s1
  • InChiKey: ZWRNXJPEIGVJQX-CKMXMFDLSA-N  


Substructure search Similarity search

Network

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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 granulosus dihydropyrimidine dehydrogenase NADP 0.2845 0.3867 1
Leishmania major dihydroorotate dehydrogenase 0.7287 1 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.0351 0.0388
Plasmodium falciparum dihydroorotate dehydrogenase 0.7287 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.2845 0.3867 1
Brugia malayi Fli-1 protein 0.0215 0.0235 0.0235
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.0224 0.004
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.7287 1 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.2845 0.3867 1
Echinococcus granulosus GA binding protein alpha chain 0.0071 0.0036 0.0093
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.7287 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.2845 0.3867 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.2845 0.3867 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.7287 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.2845 0.3867 1
Loa Loa (eye worm) fli-1 protein 0.0215 0.0235 0.6688
Onchocerca volvulus Glucosylceramidase homolog 0.0196 0.0209 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.7287 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.7287 1 0.5
Schistosoma mansoni ets-related 0.0215 0.0235 0.0235
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.0351 0.0388
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.7287 1 1
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0299 0.0351 1
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.7287 1 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.2845 0.3867 0.5
Brugia malayi Ets-domain containing protein 0.0071 0.0036 0.0036
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.7287 1 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0022 0.0621
Brugia malayi Zinc finger, C2H2 type family protein 0.2845 0.3867 0.3867
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.2845 0.3867 1
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0071 0.0036 0.1025
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.7287 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.2845 0.3867 1
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.0351 0.0388
Trichomonas vaginalis glucosylceramidase, putative 0.0207 0.0224 0.004
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0299 0.0351 0.0351
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.2845 0.3867 1
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.0351 0.0388
Echinococcus multilocularis GA binding protein alpha chain 0.0071 0.0036 0.0093
Brugia malayi Ets-domain containing protein 0.0071 0.0036 0.0036
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.0351 0.0388
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.7287 1 0.5
Schistosoma mansoni gabp alpha 0.0071 0.0036 0.0036
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.2845 0.3867 1
Trichomonas vaginalis glucosylceramidase, putative 0.0299 0.0351 0.0388
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.7287 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.7287 1 1

Activities

Activity type Activity value Assay description Source Reference
Activation (functional) 0 % Relative activation of human Adenosine A2B receptor after 10 uM treatment compared to 10 uM Cl-IB-MECA; Not determined ChEMBL. 15771421
Activation (functional) = 106 % Relative activation of human Adenosine A3 receptor expressed in CHO cells at 10 uM treatment compared to 10 uM Cl-IB-MECA ChEMBL. 15771421
Ki (binding) 0 nM Inhibition of [125I]-AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells; Not determined ChEMBL. 15771421
Ki (binding) = 5.3 nM Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells ChEMBL. 15771421
Ki (binding) = 81 nM Inhibition of [3H]-R-PIA binding to human Adenosine A1 receptor expressed in CHO cells ChEMBL. 15771421
Ki (binding) = 800 nM Inhibition of [3H]-CGS- 21680 binding to human Adenosine A2A receptor expressed in CHO cells ChEMBL. 15771421

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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