Detailed information for compound 1655317

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.4 | Formula: C24H18F3NO2
  • H donors: 1 H acceptors: 1 LogP: 6.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1c([nH]c2c(c1=O)cccc2)c1cccc(c1)Cc1ccc(cc1)OC(F)(F)F
  • InChi: 1S/C24H18F3NO2/c1-15-22(28-21-8-3-2-7-20(21)23(15)29)18-6-4-5-17(14-18)13-16-9-11-19(12-10-16)30-24(25,26)27/h2-12,14H,13H2,1H3,(H,28,29)
  • InChiKey: JPRQIYHYFMAWGW-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 acetylcholinesterase 0.0917 1 1
Loa Loa (eye worm) hypothetical protein 0.022 0.2012 0.1324
Echinococcus multilocularis geminin 0.0171 0.1444 0.1228
Loa Loa (eye worm) hypothetical protein 0.0917 1 1
Brugia malayi WGR domain containing protein 0.029 0.2805 0.1767
Loa Loa (eye worm) hypothetical protein 0.0155 0.1261 0.0508
Loa Loa (eye worm) hypothetical protein 0.0155 0.1261 0.0508
Onchocerca volvulus 0.0155 0.1261 0.5
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0301 0.2935 0.5
Echinococcus granulosus neuroligin 0.0155 0.1261 0.1261
Echinococcus multilocularis BC026374 protein (S09 family) 0.0155 0.1261 0.104
Echinococcus multilocularis acetylcholinesterase 0.0917 1 1
Loa Loa (eye worm) hypothetical protein 0.0133465 0.5 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0155 0.1261 0.5
Echinococcus granulosus geminin 0.0171 0.1444 0.1444
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0155 0.1261 0.1261
Entamoeba histolytica poly(ADP-ribose) polymerase, putative 0.029 0.2805 1
Schistosoma mansoni poly [ADP-ribose] polymerase 0.029 0.2805 0.195
Echinococcus granulosus acetylcholinesterase 0.0133465 0.5 0.5
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0159 0.1309 0.5
Echinococcus granulosus acetylcholinesterase 0.0917 1 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.1261 0.0508
Loa Loa (eye worm) hypothetical protein 0.0133465 0.5 0.5
Brugia malayi Carboxylesterase family protein 0.0133465 0.5 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0155 0.1261 0.0222
Echinococcus multilocularis microtubule associated protein 2 0.0672 0.7194 0.7123
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0917 1 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.1261 0.0508
Schistosoma mansoni gliotactin 0.0155 0.1261 0.0222
Loa Loa (eye worm) carboxylesterase 0.0917 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0155 0.1261 0.0222
Loa Loa (eye worm) hypothetical protein 0.0155 0.1261 0.0508
Echinococcus multilocularis acetylcholinesterase 0.0133465 0.5 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0232 0.2145 1
Echinococcus granulosus acetylcholinesterase 0.0133465 0.5 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0155 0.1261 0.0222
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0133465 0.5 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0672 0.7194 0.686
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0155 0.1261 0.104
Echinococcus multilocularis carboxylesterase 5A 0.0133465 0.5 0.5
Echinococcus granulosus WGR domain containing protein 0.009 0.0516 0.0516
Schistosoma mansoni acetylcholinesterase 0.0155 0.1261 0.0222
Loa Loa (eye worm) hypothetical protein 0.0159 0.1309 0.056
Echinococcus granulosus microtubule associated protein 2 0.0672 0.7194 0.7194
Brugia malayi Carboxylesterase family protein 0.0133465 0.5 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0155 0.1261 0.104
Loa Loa (eye worm) hypothetical protein 0.0155 0.1261 0.0508
Echinococcus granulosus BC026374 protein S09 family 0.0155 0.1261 0.1261
Echinococcus multilocularis poly (adp ribose) polymerase 2 0.0159 0.1309 0.1089
Loa Loa (eye worm) hypothetical protein 0.0155 0.1261 0.0508
Echinococcus granulosus carboxylesterase 5A 0.0133465 0.5 0.5
Schistosoma mansoni poly [ADP-ribose] polymerase 0.0159 0.1309 0.0276
Echinococcus multilocularis acetylcholinesterase 0.0917 1 1
Echinococcus granulosus carboxylesterase 5A 0.0917 1 1
Loa Loa (eye worm) hypothetical protein 0.0917 1 1
Onchocerca volvulus 0.0155 0.1261 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0155 0.1261 0.1261
Trypanosoma cruzi poly(ADP-ribose) polymerase, putative 0.0159 0.1309 0.5
Onchocerca volvulus 0.0155 0.1261 0.5
Echinococcus granulosus poly adp ribose polymerase 2 0.0159 0.1309 0.1309
Echinococcus multilocularis neuroligin 0.0155 0.1261 0.104
Echinococcus multilocularis poly (ADP ribose) polymerase 1 0.029 0.2805 0.2624
Trichomonas vaginalis spcc417.12 protein, putative 0.0155 0.1261 0.5
Onchocerca volvulus 0.0155 0.1261 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0133465 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0171 0.1444 0.0427
Loa Loa (eye worm) carboxylesterase 0.0155 0.1261 0.0508
Echinococcus multilocularis carboxylesterase 5A 0.0917 1 1
Echinococcus granulosus poly (ADP ribose) polymerase 0.009 0.0516 0.0516
Trypanosoma brucei poly(adp-ribose) polymerase 0.0159 0.1309 0.5
Echinococcus multilocularis acetylcholinesterase 0.0133465 0.5 0.5
Echinococcus granulosus poly ADP ribose polymerase 1 0.029 0.2805 0.2805
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0155 0.1261 0.0222
Brugia malayi WGR domain containing protein 0.0159 0.1309 0.0055
Loa Loa (eye worm) acetylcholinesterase 1 0.0917 1 1
Loa Loa (eye worm) carboxylesterase 0.0133465 0.5 0.5
Onchocerca volvulus 0.0155 0.1261 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0155 0.1261 0.0222
Brugia malayi Carboxylesterase family protein 0.0917 1 1
Schistosoma mansoni hypothetical protein 0.0171 0.1444 0.0427
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0155 0.1261 0.5
Loa Loa (eye worm) carboxylesterase 0.0155 0.1261 0.0508

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 65 nM Antimalarial activity against atoquinone-resistant Plasmodium falciparum TM90C2B ChEMBL. 22364416

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 22364416

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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