Detailed information for compound 814042

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.382 | Formula: C21H18F3N3O2
  • H donors: 1 H acceptors: 2 LogP: 4.12 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccnn1C)NCC1Cc2c(O1)c(ccc2)c1ccccc1C(F)(F)F
  • InChi: 1S/C21H18F3N3O2/c1-27-18(9-10-26-27)20(28)25-12-14-11-13-5-4-7-16(19(13)29-14)15-6-2-3-8-17(15)21(22,23)24/h2-10,14H,11-12H2,1H3,(H,25,28)
  • InChiKey: MANQMLNFBVWVBQ-UHFFFAOYSA-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
Loa Loa (eye worm) hypothetical protein 0.0012 0.0009 0.0009
Echinococcus granulosus twitchin 0.0017 0.0041 0.0037
Schistosoma mansoni rap gtpase-activating protein 0.0434 0.2896 0.2892
Echinococcus granulosus Vam6:Vps39 protein 0.0434 0.2896 0.2903
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0434 0.2896 0.5
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.044 0.2932 0.4165
Schistosoma mansoni tyrosine kinase 0.0078 0.0463 0.0458
Loa Loa (eye worm) hypothetical protein 0.0434 0.2896 0.2906
Schistosoma mansoni serine/threonine protein kinase 0.044 0.2932 0.2929
Brugia malayi Protein kinase domain containing protein 0.044 0.2932 0.2752
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.044 0.2932 0.2943
Echinococcus multilocularis insulin receptor 0.0047 0.0248 0.0346
Echinococcus granulosus serine:threonine protein kinase mig 15 0.1468 0.9964 1
Echinococcus granulosus epidermal growth factor receptor 0.0145 0.0918 0.0917
Echinococcus granulosus epidermal growth factor receptor 0.0078 0.0463 0.0459
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0147 0.0932 0.0935
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0012 0.0009 0.0004
Schistosoma mansoni tyrosine kinase 0.0047 0.0248 0.0243
Loa Loa (eye worm) hypothetical protein 0.1468 0.9964 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0078 0.0463 0.0459
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0434 0.2896 0.4114
Schistosoma mansoni hypothetical protein 0.0434 0.2896 0.2892
Schistosoma mansoni protein kinase 0.044 0.2932 0.2929
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.044 0.2932 0.4165
Brugia malayi Temporarily assigned gene name protein 59 0.0434 0.2896 0.2715
Loa Loa (eye worm) hypothetical protein 0.0014 0.0025 0.0025
Echinococcus multilocularis epidermal growth factor receptor 0.0145 0.0918 0.13
Schistosoma mansoni vam6/vps39 related 0.0434 0.2896 0.2892
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.044 0.2932 0.2939
Loa Loa (eye worm) TK/INSR protein kinase 0.0047 0.0248 0.0249
Echinococcus multilocularis roundabout 2 0.0014 0.0025 0.0029
Loa Loa (eye worm) hypothetical protein 0.0014 0.0025 0.0025
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.044 0.2932 0.4165
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0047 0.0248 0.0244
Schistosoma mansoni tyrosine kinase 0.0077 0.0451 0.0447
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0434 0.2896 0.2892
Brugia malayi Immunoglobulin I-set domain containing protein 0.0147 0.0932 0.0701
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0434 0.2896 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0145 0.0918 0.0687
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0047 0.0248 0.0346
Echinococcus multilocularis epidermal growth factor receptor 0.0078 0.0463 0.0651
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0434 0.2896 0.5
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.044 0.2932 0.2939
Schistosoma mansoni tyrosine kinase 0.0078 0.0463 0.0458
Schistosoma mansoni serine/threonine protein kinase 0.044 0.2932 0.2929
Schistosoma mansoni cell adhesion molecule 0.0012 0.0009 0.0004
Echinococcus multilocularis 0.1039 0.7032 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0145 0.0918 0.0922
Brugia malayi hypothetical protein 0.0434 0.2896 0.2715
Onchocerca volvulus 0.0434 0.2896 1
Schistosoma mansoni tyrosine kinase 0.0047 0.0248 0.0243
Schistosoma mansoni protein kinase 0.1474 1 1
Loa Loa (eye worm) hypothetical protein 0.0434 0.2896 0.2906
Echinococcus granulosus insulin receptor 0.0047 0.0248 0.0244
Schistosoma mansoni protein kinase 0.1039 0.7032 0.7031
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0434 0.2896 0.2892
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.1039 0.7032 0.7058
Schistosoma mansoni tyrosine kinase 0.0077 0.0451 0.0447
Loa Loa (eye worm) hypothetical protein 0.0434 0.2896 0.2906
Echinococcus granulosus protein kinase 0.1039 0.7032 0.7056
Onchocerca volvulus Tyrosine kinase homolog 0.0137 0.0866 0.0131
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0434 0.2896 0.2903
Echinococcus multilocularis 0.0045 0.0233 0.0324
Echinococcus granulosus roundabout 2 0.0014 0.0025 0.002
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.044 0.2932 0.2939
Schistosoma mansoni tyrosine kinase 0.0145 0.0918 0.0914
Schistosoma mansoni tyrosine kinase 0.0077 0.0451 0.0447

Activities

No activities found for this compound.

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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