Detailed information for compound 1734568

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 439.815 | Formula: C20H17ClF3N3O3
  • H donors: 1 H acceptors: 3 LogP: 5.21 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=C(C)N/C(=C/c2c(C)nn(c2Cl)c2ccc(cc2)C(F)(F)F)/C1=O
  • InChi: 1S/C20H17ClF3N3O3/c1-4-30-19(29)16-11(3)25-15(17(16)28)9-14-10(2)26-27(18(14)21)13-7-5-12(6-8-13)20(22,23)24/h5-9,25H,4H2,1-3H3/b15-9+
  • InChiKey: RMALJGWRSDMBSO-OQLLNIDSSA-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
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.000950299 0.000982326 0.00360306
Brugia malayi Nuclear hormone receptor family member nhr-3 0.000762784 0.0003642 0.00133584
Schistosoma mansoni frizzled-like receptor 0.00590605 0.0173185 0.0238806
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.00318488 0.00834843 0.0306211
Loa Loa (eye worm) hypothetical protein 0.00272117 0.00681983 0.0187832
Loa Loa (eye worm) steroid hormone receptor 0.000762784 0.0003642 0.00100308
Echinococcus granulosus ecdysone induced protein 78C 0.000762784 0.0003642 0.0003642
Echinococcus granulosus FTZ F1 alpha 0.000762784 0.0003642 0.0003642
Loa Loa (eye worm) hypothetical protein 0.00318488 0.00834843 0.0229932
Schistosoma mansoni wnt inhibitor frzb2 0.00272117 0.00681983 0.0094039
Loa Loa (eye worm) hypothetical protein 0.0833595 0.272637 0.750896
Echinococcus multilocularis thyroid hormone receptor alpha 0.000762784 0.0003642 0.0003642
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.000762784 0.0003642 0.000502197
Brugia malayi Nuclear hormone receptor family member nhr-1 0.000762784 0.0003642 0.00133584
Brugia malayi Nuclear hormone receptor family member nhr-14 0.000762784 0.0003642 0.00133584
Schistosoma mansoni voltage-gated potassium channel 0.00320479 0.00841407 0.0116022
Schistosoma mansoni nuclear hormone receptor 0.000762784 0.0003642 0.000502197
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.000762784 0.0003642 0.00100308
Schistosoma mansoni frizzled 0.00590605 0.0173185 0.0238806
Echinococcus granulosus potassium voltage gated channel subfamily H 0.00290679 0.00743174 0.00743174
Echinococcus multilocularis frizzled 4 0.00590605 0.0173185 0.0173185
Schistosoma mansoni retinoid-x-receptor (RXR) 0.000762784 0.0003642 0.000502197
Echinococcus multilocularis smoothened 0.113518 0.372052 0.372052
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.000950299 0.000982326 0.000982326
Schistosoma mansoni voltage-gated potassium channel 0.000950299 0.000982326 0.00135453
Loa Loa (eye worm) hypothetical protein 0.00249476 0.00607349 0.0167276
Brugia malayi Nuclear hormone receptor-like 1 0.000762784 0.0003642 0.00133584
Echinococcus multilocularis voltage gated potassium channel 0.000950299 0.000982326 0.000982326
Echinococcus multilocularis frizzled 5 0.00590605 0.0173185 0.0173185
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.000762784 0.0003642 0.0003642
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.000762784 0.0003642 0.00133584
Echinococcus granulosus secreted frizzled protein 0.00272117 0.00681983 0.00681983
Schistosoma mansoni thyroid hormone receptor 0.000762784 0.0003642 0.000502197
Brugia malayi Nuclear hormone receptor family member nhr-19 0.000762784 0.0003642 0.00133584
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.000762784 0.0003642 0.00100308
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.000762784 0.0003642 0.00133584
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.00590605 0.0173185 0.0635223
Brugia malayi steroid hormone receptor 0.000762784 0.0003642 0.00133584
Brugia malayi Nuclear hormone receptor family member nhr-19 0.000762784 0.0003642 0.00133584
Schistosoma mansoni hypothetical protein 0.00318488 0.00834843 0.0115117
Loa Loa (eye worm) hypothetical protein 0.00318488 0.00834843 0.0229932
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.00318488 0.00834843 0.0229932
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.000762784 0.0003642 0.0003642
Schistosoma mansoni frizzled-like receptor 0.00318488 0.00834843 0.0115117
Echinococcus multilocularis hedgehog 0.304013 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.000762784 0.0003642 0.0003642
Schistosoma mansoni frizzled-like receptor 0.00318488 0.00834843 0.0115117
Echinococcus granulosus frizzled 0.00590605 0.0173185 0.0173185
Brugia malayi Steroid receptor seven-up type 2 0.000762784 0.0003642 0.00133584
Brugia malayi Hint module family protein 0.0833595 0.272637 1
Echinococcus granulosus frizzled 0.00590605 0.0173185 0.0173185
Echinococcus multilocularis secreted frizzled protein 0.00272117 0.00681983 0.00681983
Schistosoma mansoni hypothetical protein 0.220653 0.725213 1
Schistosoma mansoni hypothetical protein 0.00318488 0.00834843 0.0115117
Schistosoma mansoni retinoic acid receptor RXR 0.000762784 0.0003642 0.000502197
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.000762784 0.0003642 0.00100308
Onchocerca volvulus 0.00272117 0.00681983 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.000762784 0.0003642 0.0003642
Brugia malayi Nuclear hormone receptor family member nhr-25 0.000762784 0.0003642 0.00133584
Echinococcus granulosus voltage gated potassium channel 0.000950299 0.000982326 0.000982326
Brugia malayi Nuclear hormone receptor family member nhr-40 0.000762784 0.0003642 0.00133584
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00266653 0.00663974 1
Echinococcus multilocularis frizzled 10 0.00590605 0.0173185 0.0173185
Echinococcus multilocularis frizzled 0.00590605 0.0173185 0.0173185
Echinococcus multilocularis ecdysone induced protein 78C 0.000762784 0.0003642 0.0003642
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.000762784 0.0003642 0.00100308
Schistosoma mansoni voltage-gated potassium channel 0.00320479 0.00841407 0.0116022
Schistosoma mansoni Tr4/Tr2 (homologue) 0.000762784 0.0003642 0.000502197
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.00266653 0.00663974 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.000762784 0.0003642 0.0003642
Loa Loa (eye worm) hypothetical protein 0.000762784 0.0003642 0.00100308
Echinococcus granulosus potassium voltage gated channel subfamily H 0.000950299 0.000982326 0.000982326
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.000762784 0.0003642 0.0003642
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.000762784 0.0003642 0.00100308
Loa Loa (eye worm) sfrp2 0.00272117 0.00681983 0.0187832
Echinococcus granulosus Desert hedgehog protein 0.304013 1 1
Echinococcus multilocularis frizzled 0.00590605 0.0173185 0.0173185
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.000762784 0.0003642 0.0003642
Brugia malayi Fz domain containing protein 0.00272117 0.00681983 0.0250144
Loa Loa (eye worm) hypothetical protein 0.000762784 0.0003642 0.00100308
Loa Loa (eye worm) hypothetical protein 0.110797 0.363082 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.000762784 0.0003642 0.00133584
Echinococcus granulosus smoothened 0.113518 0.372052 0.372052
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.00290679 0.00743174 0.0272588
Brugia malayi ecdysteroid receptor 0.000762784 0.0003642 0.00133584
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.000762784 0.0003642 0.0003642
Schistosoma mansoni hypothetical protein 0.00318488 0.00834843 0.0115117
Echinococcus multilocularis secreted frizzled protein 5 0.00272117 0.00681983 0.00681983
Brugia malayi nuclear hormone receptor 0.000762784 0.0003642 0.00133584
Echinococcus granulosus frizzled 4 0.00590605 0.0173185 0.0173185
Brugia malayi Nuclear hormone receptor family member nhr-49 0.000762784 0.0003642 0.00133584
Loa Loa (eye worm) hypothetical protein 0.000762784 0.0003642 0.00100308
Loa Loa (eye worm) hypothetical protein 0.000762784 0.0003642 0.00100308
Echinococcus granulosus secreted frizzled protein 5 0.00272117 0.00681983 0.00681983
Schistosoma mansoni frizzled-like receptor 0.00590605 0.0173185 0.0238806
Echinococcus granulosus nuclear receptor 2DBD gamma 0.000762784 0.0003642 0.0003642
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.00290679 0.00743174 0.0204685
Echinococcus granulosus frizzled 0.00590605 0.0173185 0.0173185
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.00590605 0.0173185 0.0635223
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.000762784 0.0003642 0.000502197
Schistosoma mansoni coup transcription factor 0.000762784 0.0003642 0.000502197
Schistosoma mansoni secreted frizzled-related protein 0.00272117 0.00681983 0.0094039
Loa Loa (eye worm) hypothetical protein 0.000762784 0.0003642 0.00100308
Schistosoma mansoni steroid hormone receptor ad4bp 0.000762784 0.0003642 0.000502197
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.000762784 0.0003642 0.000502197
Loa Loa (eye worm) hypothetical protein 0.00272117 0.00681983 0.0187832
Brugia malayi nuclear receptor NHR-88 0.000762784 0.0003642 0.00133584
Loa Loa (eye worm) hypothetical protein 0.0833595 0.272637 0.750896
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.00590605 0.0173185 0.0476986
Loa Loa (eye worm) hypothetical protein 0.000762784 0.0003642 0.00100308
Loa Loa (eye worm) hypothetical protein 0.000950299 0.000982326 0.00270552
Echinococcus granulosus nuclear receptor 2DBD gamma 0.000762784 0.0003642 0.0003642
Loa Loa (eye worm) hypothetical protein 0.00318488 0.00834843 0.0229932
Brugia malayi photoreceptor-specific nuclear receptor 0.0242094 0.0776538 0.284825
Schistosoma mansoni voltage-gated potassium channel 0.000950299 0.000982326 0.00135453
Brugia malayi Fz domain containing protein 0.00272117 0.00681983 0.0250144
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.00290679 0.00743174 0.00743174
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.000762784 0.0003642 0.0003642
Loa Loa (eye worm) hypothetical protein 0.0242094 0.0776538 0.213874
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.000762784 0.0003642 0.000502197
Schistosoma mansoni RAR-like nuclear receptor 0.000762784 0.0003642 0.000502197
Brugia malayi Hint module family protein 0.0833595 0.272637 1
Loa Loa (eye worm) hypothetical protein 0.000762784 0.0003642 0.00100308
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.000762784 0.0003642 0.0003642
Echinococcus multilocularis FTZ F1 alpha 0.000762784 0.0003642 0.0003642
Echinococcus granulosus retinoic acid receptor rxr beta a 0.000762784 0.0003642 0.0003642
Brugia malayi Nuclear hormone receptor family member nhr-25 0.000762784 0.0003642 0.00133584
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.000762784 0.0003642 0.00100308
Brugia malayi Nuclear hormone receptor family member nhr-41 0.000762784 0.0003642 0.00133584
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.000762784 0.0003642 0.00100308
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.00590605 0.0173185 0.0476986
Echinococcus granulosus frizzled 5 0.00590605 0.0173185 0.0173185
Schistosoma mansoni thyroid hormone receptor 0.000762784 0.0003642 0.000502197
Echinococcus multilocularis secreted frizzled protein 0.00272117 0.00681983 0.00681983

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 4.9 uM Antimalarial activity against erythrocytic stage of chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 assessed as inhibition of [3H]-hypoxanthine incorporation incubated for 48 hrs prior to [3H]-hypoxanthine addition measured after 24 hrs by liquid scintillation counting ChEMBL. 23517371

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 23517371

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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