Detailed information for compound 1795980

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 469.5 | Formula: C29H22F3N3
  • H donors: 1 H acceptors: 1 LogP: 6.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1c1c(F)cccc1F)NCc1cncn1Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C29H22F3N3/c30-26-14-13-23(15-25(26)29-27(31)7-4-8-28(29)32)34-17-24-16-33-19-35(24)18-20-9-11-22(12-10-20)21-5-2-1-3-6-21/h1-16,19,34H,17-18H2
  • InChiKey: BPEBOLRAYOSBJD-UHFFFAOYSA-N  

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 neurotracting:lsamp:neurotrimin:obcam 0.00455749 0.189945 0.0482895
Echinococcus multilocularis roundabout 2 0.00455749 0.189945 0.0482895
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0193229 1 1
Loa Loa (eye worm) hypothetical protein 0.0191803 0.992176 0.990807
Schistosoma mansoni serine/threonine protein kinase 0.00633052 0.287216 0.287216
Loa Loa (eye worm) hypothetical protein 0.00455749 0.189945 0.0482895
Trichomonas vaginalis CMGC family protein kinase 0.00633052 0.287216 0.5
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.00633052 0.287216 0.5
Echinococcus granulosus dual specificity 0.0193229 1 1
Loa Loa (eye worm) CMGC/CLK protein kinase 0.00633052 0.287216 0.162571
Echinococcus granulosus hypothetical protein 0.0061879 0.279392 0.153378
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0193229 1 1
Schistosoma mansoni nephrin 0.0038083 0.148843 0.148843
Loa Loa (eye worm) TK/KIN16 protein kinase 0.00490352 0.208929 0.0705931
Plasmodium falciparum protein serine/threonine kinase-1 0.00633052 0.287216 0.5
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0038083 0.148843 0.148843
Entamoeba histolytica protein kinase domain containing protein 0.0193229 1 0.5
Echinococcus granulosus twitchin 0.00395092 0.156668 0.00919278
Schistosoma mansoni cell adhesion molecule 0.00455749 0.189945 0.189945
Brugia malayi Protein kinase domain containing protein 0.00633052 0.287216 0.162571
Schistosoma mansoni serine/threonine protein kinase 0.00633052 0.287216 0.287216
Loa Loa (eye worm) hypothetical protein 0.0061879 0.279392 0.153378
Schistosoma mansoni vesicular amine transporter 0.0038083 0.148843 0.148843
Plasmodium vivax serine/threonine kinase-1, putative 0.00633052 0.287216 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.00490352 0.208929 0.0705931
Brugia malayi Protein kinase domain containing protein 0.0193229 1 1
Loa Loa (eye worm) hypothetical protein 0.00455749 0.189945 0.0482895
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0193229 1 1
Echinococcus granulosus dual specificity protein kinase clk2 0.00633052 0.287216 0.162571
Echinococcus multilocularis dual specificity protein kinase clk2 0.00633052 0.287216 0.162571
Loa Loa (eye worm) hypothetical protein 0.00455749 0.189945 0.0482895
Echinococcus granulosus roundabout 2 0.00455749 0.189945 0.0482895
Entamoeba histolytica protein kinase, putative 0.0193229 1 0.5
Giardia lamblia Kinase, CMGC CLK 0.00633052 0.287216 0.5
Echinococcus multilocularis 0.0061879 0.279392 0.153378
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0038083 0.148843 0.148843
Entamoeba histolytica hypothetical protein 0.0193229 1 0.5
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0193229 1 1
Loa Loa (eye worm) hypothetical protein 0.0191803 0.992176 0.990807
Entamoeba histolytica protein kinase, putative 0.0193229 1 0.5
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0193229 1 1
Echinococcus multilocularis dual specificity 0.0193229 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0193229 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 11.7 nM Antitrypanosomal activity against Trypanosoma cruzi Tulahuen infected in 3T3 cells after 7 days by beta-galactosidase assay ChEMBL. 24120539

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Trypanosoma cruzi ChEMBL23 24120539

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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