Detailed information for compound 1866380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.37 | Formula: C21H16F4N4O3
  • H donors: 1 H acceptors: 4 LogP: 4.23 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(Oc1ccc(cc1)c1nnc2n1c(cnc2)OCC(c1ccc(c(c1)F)F)(O)C)F
  • InChi: 1S/C21H16F4N4O3/c1-21(30,13-4-7-15(22)16(23)8-13)11-31-18-10-26-9-17-27-28-19(29(17)18)12-2-5-14(6-3-12)32-20(24)25/h2-10,20,30H,11H2,1H3
  • InChiKey: NBSLUXDUMZFLCA-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
Echinococcus granulosus carboxylesterase 5A 0.0165 1 1
Brugia malayi Carboxylesterase family protein 0.0028 0.1195 0.1188
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0028 0.1195 0.5
Schistosoma mansoni ABC transporter 0.0009 0.0008 0.0008
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.0011 0.0116 0.5
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0028 0.1195 0.1091
Echinococcus granulosus BC026374 protein S09 family 0.0028 0.1195 0.1091
Echinococcus multilocularis acetylcholinesterase 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1195 0.1188
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.1195 0.1195
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1195 0.1188
Trypanosoma cruzi ABC transporter, putative 0.0011 0.0116 0.5
Echinococcus multilocularis acetylcholinesterase 0.0165 1 1
Brugia malayi Carboxylesterase family protein 0.0028 0.1195 0.1188
Onchocerca volvulus 0.0028 0.1195 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.1195 0.1188
Schistosoma mansoni acetylcholinesterase 0.0028 0.1195 0.1195
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0011 0.0116 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0028 0.1195 0.1195
Loa Loa (eye worm) hypothetical protein 0.0028 0.1195 0.1188
Loa Loa (eye worm) hypothetical protein 0.0028 0.1195 0.1188
Brugia malayi Carboxylesterase family protein 0.0165 1 1
Echinococcus granulosus neuroligin 0.0028 0.1195 0.1091
Echinococcus multilocularis BC026374 protein (S09 family) 0.0028 0.1195 0.1091
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0028 0.1195 0.1091
Brugia malayi hypothetical protein 0.0028 0.1195 0.1188
Trichomonas vaginalis spcc417.12 protein, putative 0.0028 0.1195 0.5
Onchocerca volvulus 0.0028 0.1195 0.5
Giardia lamblia ABC transporter 0.0011 0.0108 0.5
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.0011 0.0116 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.1195 0.1195
Schistosoma mansoni gliotactin 0.0028 0.1195 0.1195
Brugia malayi Carboxylesterase family protein 0.0028 0.1195 0.1188
Loa Loa (eye worm) carboxylesterase 0.0028 0.1195 0.1188
Echinococcus multilocularis carboxylesterase 5A 0.0165 1 1
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0011 0.0116 0.0116
Schistosoma mansoni BC026374 protein (S09 family) 0.0028 0.1195 0.1195
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0028 0.1195 0.1195
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0011 0.0116 0.5
Loa Loa (eye worm) carboxylesterase 0.0028 0.1195 0.1188
Loa Loa (eye worm) hypothetical protein 0.0165 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0165 1 1
Trypanosoma brucei ABC transporter, putative 0.0011 0.0116 0.5
Loa Loa (eye worm) carboxylesterase 0.0165 1 1
Echinococcus multilocularis neuroligin 0.0028 0.1195 0.1091
Plasmodium vivax ABC transporter G family member 2, putative 0.0011 0.0116 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0165 1 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0028 0.1195 1
Brugia malayi Carboxylesterase family protein 0.0028 0.1195 0.1188
Echinococcus granulosus acetylcholinesterase 0.0165 1 1
Onchocerca volvulus 0.0028 0.1195 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.1195 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.1195 0.1188
Mycobacterium tuberculosis Carboxylesterase LipT 0.0028 0.1195 1
Plasmodium falciparum ABC transporter G family member 2 0.0011 0.0116 0.5
Entamoeba histolytica ABC transporter, putative 0.0011 0.0116 0.5
Onchocerca volvulus 0.0028 0.1195 0.5
Trypanosoma brucei ATP-binding cassette protein, putative 0.0011 0.0116 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0028 0.1195 1
Echinococcus granulosus acetylcholinesterase 0.0165 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0028 0.1195 0.1091
Onchocerca volvulus 0.0028 0.1195 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0028 0.1195 0.1091
Loa Loa (eye worm) hypothetical protein 0.0028 0.1195 0.1188

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.1012 uM OSM: Erythrocyte assay. NF54 with 3H-Hypoxanthine at 72hr time point. ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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