Detailed information for compound 1726229

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.415 | Formula: C23H17F3N6O2
  • H donors: 0 H acceptors: 2 LogP: 3.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)Cn1cnc2c1ncnc1c2nc(=O)n1Cc1cccc(c1)C(F)(F)F
  • InChi: 1S/C23H17F3N6O2/c1-34-17-7-5-14(6-8-17)10-31-13-29-18-19-21(28-12-27-20(18)31)32(22(33)30-19)11-15-3-2-4-16(9-15)23(24,25)26/h2-9,12-13H,10-11H2,1H3
  • InChiKey: BQJNMSLXLPNPON-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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0175 0.4037 0.4037
Schistosoma mansoni hypothetical protein 0.0055 0.0061 0.0128
Echinococcus multilocularis geminin 0.0199 0.4811 0.7985
Brugia malayi latrophilin 2 splice variant baaae 0.012 0.2197 0.2197
Brugia malayi Latrophilin receptor protein 2 0.0055 0.0061 0.0061
Schistosoma mansoni hypothetical protein 0.0055 0.0061 0.0128
Schistosoma mansoni hypothetical protein 0.012 0.2197 0.4567
Loa Loa (eye worm) latrophilin receptor protein 2 0.0055 0.0061 0.0061
Echinococcus granulosus GPCR family 2 0.0055 0.0061 0.0102
Schistosoma mansoni hypothetical protein 0.0199 0.4811 1
Schistosoma mansoni hypothetical protein 0.0055 0.0061 0.0128
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0055 0.0061 0.0102
Loa Loa (eye worm) hypothetical protein 0.0055 0.0061 0.0061
Loa Loa (eye worm) hypothetical protein 0.012 0.2197 0.2197
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0175 0.4037 0.4037
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.2864 0.2864
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0055 0.0061 0.0102
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0235 0.6025 1
Schistosoma mansoni hypothetical protein 0.0055 0.0061 0.0128
Mycobacterium tuberculosis Possible penicillin-binding protein 0.027 0.7166 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.2864 0.2864
Echinococcus multilocularis GPCR, family 2 0.0055 0.0061 0.0102
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0235 0.6025 1
Brugia malayi MH2 domain containing protein 0.014 0.2864 0.2864
Schistosoma mansoni hypothetical protein 0.0199 0.4811 1
Echinococcus granulosus geminin 0.0199 0.4811 0.7985
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0055 0.0061 0.0061

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.3 uM Cytotoxicity against human PC3 cells after 72 hrs by WST1 assay ChEMBL. 23290252

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23290252

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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