Detailed information for compound 51861

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 648.612 | Formula: C24H21Br2ClLi2N7O2+
  • H donors: 1 H acceptors: 6 LogP: 6.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCc1nc(c(n1Cc1cccc2c1c(Br)c(n2c1ccccc1c1n[nH]nn1)Br)C(=O)[O-])Cl.[LiH+].[LiH+]
  • InChi: 1S/C24H20Br2ClN7O2.2Li/c1-2-3-11-17-28-22(27)20(24(35)36)33(17)12-13-7-6-10-16-18(13)19(25)21(26)34(16)15-9-5-4-8-14(15)23-29-31-32-30-23;;/h4-10H,2-3,11-12H2,1H3,(H,35,36)(H,29,30,31,32);;/q;2*+1/p-1
  • InChiKey: LWNMUXRKILZFQQ-UHFFFAOYSA-M  


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 solute carrier family 28 0.0337 0.6254 0.557
Echinococcus granulosus Glycosyl transferase family 35 0.023 0.3885 0.2768
Mycobacterium ulcerans thymidylate kinase 0.0143 0.1943 1
Giardia lamblia Glycogen phosphorylase 0.023 0.3885 0.2454
Echinococcus multilocularis solute carrier family 28 0.0337 0.6254 0.557
Schistosoma mansoni thymidylate kinase 0.0143 0.1943 0.1081
Trichomonas vaginalis thymidine kinase, putative 0.0498 0.9855 1
Schistosoma mansoni hypothetical protein 0.0166 0.2447 0.1639
Trichomonas vaginalis thymidine kinase, putative 0.0498 0.9855 1
Schistosoma mansoni thyroid hormone receptor 0.0136 0.1769 0.0888
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0143 0.1943 0.5
Echinococcus granulosus glycogen phosphorylase 0.023 0.3885 0.2768
Echinococcus granulosus thymidine kinase 0.0504 1 1
Entamoeba histolytica glycogen phosphorylase, putative 0.023 0.3885 0.3283
Echinococcus multilocularis concentrative Na+ nucleoside cotransporter 0.0337 0.6254 0.557
Trypanosoma cruzi thymidine kinase, putative 0.0498 0.9855 1
Trypanosoma cruzi thymidylate kinase, putative 0.0143 0.1943 0.1972
Giardia lamblia Deoxynucleoside kinase 0.0375 0.7116 0.6538
Trypanosoma cruzi thymidylate kinase, putative 0.0143 0.1943 0.1972
Schistosoma mansoni hypothetical protein 0.0166 0.2447 0.1639
Entamoeba histolytica thymidine kinase, putative 0.0498 0.9855 1
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0143 0.1943 1
Echinococcus granulosus geminin 0.0166 0.2447 0.1068
Giardia lamblia Thymidine kinase 0.0498 0.9855 1
Loa Loa (eye worm) glycogen phosphorylase 0.023 0.3885 1
Echinococcus granulosus glycogen phosphorylase 0.023 0.3885 0.2768
Brugia malayi carbohydrate phosphorylase 0.023 0.3885 1
Schistosoma mansoni hypothetical protein 0.0125 0.1544 0.0639
Toxoplasma gondii thymidylate kinase 0.0143 0.1943 0.5
Schistosoma mansoni glycogen phosphorylase 0.023 0.3885 0.323
Schistosoma mansoni hypothetical protein 0.0143 0.1943 0.1081
Entamoeba histolytica glycogen phosphorylase, putative 0.023 0.3885 0.3283
Schistosoma mansoni thymidine kinase 0.0504 1 1
Echinococcus granulosus thymidylate kinase 0.0143 0.1943 0.0472
Echinococcus multilocularis thymidine kinase 0.0504 1 1
Schistosoma mansoni thyroid hormone receptor 0.0136 0.1769 0.0888
Plasmodium falciparum thymidylate kinase 0.0143 0.1943 0.5
Echinococcus multilocularis thymidylate kinase 0.0143 0.1943 0.0472
Trypanosoma brucei thymidine kinase 0.0498 0.9855 1
Entamoeba histolytica Thymidylate kinase, putative 0.0143 0.1943 0.1099
Leishmania major thymidylate kinase-like protein 0.0143 0.1943 0.1972
Echinococcus granulosus concentrative Na nucleoside cotransporter 0.0337 0.6254 0.557
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0143 0.1943 0.5
Echinococcus multilocularis glycogen phosphorylase 0.023 0.3885 0.2768
Echinococcus multilocularis transfer RNA-Ile 0.0504 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.023 0.3885 0.2454
Plasmodium vivax thymidylate kinase, putative 0.0143 0.1943 0.5
Echinococcus multilocularis sodium:nucleoside cotransporter 2 0.022 0.3642 0.2481
Echinococcus multilocularis thymidine kinase 0.0504 1 1
Onchocerca volvulus Glycogen phosphorylase homolog 0.023 0.3885 1
Chlamydia trachomatis glycogen phosphorylase 0.023 0.3885 1
Leishmania major thymidine kinase, putative 0.0498 0.9855 1
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.0504 1 1
Schistosoma mansoni glycogen phosphorylase 0.023 0.3885 0.323
Treponema pallidum thymidylate kinase (tmk) 0.0143 0.1943 0.5
Trichomonas vaginalis glycogen phosphorylase, putative 0.023 0.3885 0.2454
Trichomonas vaginalis thymidine kinase, putative 0.0498 0.9855 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0136 0.1769 0.0266
Echinococcus multilocularis geminin 0.0166 0.2447 0.1068
Echinococcus multilocularis glycogen phosphorylase 0.023 0.3885 0.2768
Schistosoma mansoni thymidylate kinase 0.0143 0.1943 0.1081
Echinococcus multilocularis Glycosyl transferase, family 35 0.023 0.3885 0.2768
Trypanosoma cruzi thymidine kinase, putative 0.0498 0.9855 1
Echinococcus granulosus Na+ dependent nucleoside transporter 0.0337 0.6254 0.557

Activities

Activity type Activity value Assay description Source Reference
KB (functional) = 300 nM Functional antagonism measured by its ability to block angiotensin II induced contractions in rabbit aortic smooth muscle strips ChEMBL. No reference
Ki (binding) = 840 nM Binding affinity for Angiotensin II receptor, type 1 determined using [125I]- labeled [Sar1,Ile8] angiotensin II in rat adrenocortical membranes ChEMBL. No reference

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

No literature references available for this target.

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