Detailed information for compound 1256958

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 363.337 | Formula: C17H16F3N5O
  • H donors: 1 H acceptors: 3 LogP: 4.03 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1c1ncnc(c1)Nc1ccc(cc1)OC(F)(F)F)C)C
  • InChi: 1S/C17H16F3N5O/c1-10-16(11(2)25(3)24-10)14-8-15(22-9-21-14)23-12-4-6-13(7-5-12)26-17(18,19)20/h4-9H,1-3H3,(H,21,22,23)
  • InChiKey: IMJXOERPCNYXHG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breakpoint cluster region Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus active breakpoint cluster region Get druggable targets OG5_131841 All targets in OG5_131841
Echinococcus multilocularis active breakpoint cluster region Get druggable targets OG5_131841 All targets in OG5_131841
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
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.1409 0.3259
Echinococcus granulosus synaptojanin 1 0.0004 0.0178 0.0178
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.2662 0.6575
Echinococcus granulosus CCR4 NOT transcription complex subunit 6 0.0004 0.0178 0.0178
Onchocerca volvulus Putative neutral sphingomyelinase 0.0004 0.0178 0.5
Schistosoma mansoni hypothetical protein 0.0016 0.116 0.1201
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.1409 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0016 0.116 0.116
Schistosoma mansoni hypothetical protein 0.0016 0.116 0.1201
Onchocerca volvulus 0.0004 0.0178 0.5
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.1409 0.1409
Echinococcus granulosus neutral sphingomyelinase 0.0004 0.0178 0.0178
Echinococcus multilocularis GPCR, family 2 0.0016 0.116 0.116
Echinococcus multilocularis active breakpoint cluster region 0.0122 1 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.1409 0.5
Echinococcus multilocularis traf and tnf receptor associated protein 0.0004 0.0178 0.0178
Loa Loa (eye worm) latrophilin receptor protein 2 0.0016 0.116 0.2601
Loa Loa (eye worm) hypothetical protein 0.0049 0.3956 1
Trypanosoma brucei inositol/phosphatidylinositol phosphatase, putative 0.0004 0.0184 0.0008
Trypanosoma brucei RNA helicase, putative 0.0102 0.8357 1
Schistosoma mansoni hypothetical protein 0.0016 0.116 0.1201
Onchocerca volvulus 0.0004 0.0178 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.3956 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.1409 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0016 0.116 0.116
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.3956 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.1409 0.1505
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0016 0.116 0.116
Schistosoma mansoni ap endonuclease 0.0019 0.1409 0.1505
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.1409 0.1409
Schistosoma mansoni hypothetical protein 0.0034 0.2662 0.3037
Brugia malayi Latrophilin receptor protein 2 0.0016 0.116 0.2601
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.1409 0.3259
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0004 0.0178 0.0178
Loa Loa (eye worm) hypothetical protein 0.0034 0.2662 0.6575
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0016 0.116 0.116
Echinococcus multilocularis neutral sphingomyelinase 0.0004 0.0178 0.0178
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.1409 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.1409 1
Schistosoma mansoni hypothetical protein 0.0102 0.8357 1
Echinococcus multilocularis inositol polyphosphate 5 phosphatase OCRL 1 0.0004 0.0178 0.0178
Echinococcus granulosus GPCR family 2 0.0016 0.116 0.116
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.3956 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.1409 1
Schistosoma mansoni hypothetical protein 0.0016 0.116 0.1201
Echinococcus multilocularis CCR4 NOT transcription complex subunit 6 0.0004 0.0178 0.0178
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.1409 1
Toxoplasma gondii exonuclease III APE 0.0019 0.1409 1
Echinococcus granulosus traf and tnf receptor associated protein 0.0004 0.0178 0.0178
Echinococcus multilocularis synaptojanin 1 0.0004 0.0178 0.0178
Echinococcus granulosus inositol polyphosphate 5 phosphatase OCRL 1 0.0004 0.0178 0.0178
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.1409 1
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.1409 0.5
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.1409 1
Leishmania major inositol/phosphatidylinositol phosphatase, putative 0.0004 0.0184 0.0051
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.1409 1
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.1409 1
Echinococcus multilocularis deoxyribonuclease 1 2 0.0004 0.0178 0.0178
Schistosoma mansoni ap endonuclease 0.0019 0.1409 0.1505
Loa Loa (eye worm) hypothetical protein 0.0016 0.116 0.2601
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0004 0.0178 0.0178
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0016 0.116 0.2601
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.1409 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.15 uM Inhibition of Bcr-Abl in mouse BA/F3 cells ChEMBL. 20828158

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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