Detailed information for compound 435478

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 387.446 | Formula: C20H19F2N3OS
  • H donors: 2 H acceptors: 3 LogP: 5.63 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)c1ccc(c(c1)c1nnc(s1)NC1CCCCC1)O
  • InChi: 1S/C20H19F2N3OS/c21-13-7-8-15(17(22)11-13)12-6-9-18(26)16(10-12)19-24-25-20(27-19)23-14-4-2-1-3-5-14/h6-11,14,26H,1-5H2,(H,23,25)
  • InChiKey: XOOKCHFMPMOBDT-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
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0033 0.014 0.014
Leishmania major DNA polymerase eta, putative 0.0045 0.0269 0.0444
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0465 0.0465
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0465 0.0465
Brugia malayi Steroid receptor seven-up type 2 0.007 0.0525 0.0866
Loa Loa (eye worm) nuclear receptor NHR-67 0.0033 0.014 0.0231
Echinococcus granulosus nuclear receptor nhr 48 0.0033 0.014 0.014
Brugia malayi hypothetical protein 0.0033 0.014 0.0231
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0602 0.606 0.606
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.007 0.0525 0.0525
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.007 0.0525 0.0546
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0032 0.0128 1
Brugia malayi tailless protein 0.0033 0.014 0.0231
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0279 0.0279
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0071 0.0117
Loa Loa (eye worm) hypothetical protein 0.007 0.0525 0.0866
Echinococcus granulosus ecdysone induced protein 78C 0.007 0.0525 0.0525
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0033 0.014 0.0146
Brugia malayi Nuclear hormone receptor family member nhr-25 0.007 0.0525 0.0866
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.0071 0.0117
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.007 0.0525 0.0866
Schistosoma mansoni flap endonuclease-1 0.0024 0.0045 0.0045
Brugia malayi hypothetical protein 0.0033 0.014 0.0231
Loa Loa (eye worm) hypothetical protein 0.0037 0.0181 0.0299
Loa Loa (eye worm) hypothetical protein 0.007 0.0525 0.0866
Onchocerca volvulus Bile acid receptor homolog 0.007 0.0525 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0602 0.606 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Echinococcus granulosus transcription factor Dp 1 0.0349 0.3422 0.3422
Brugia malayi nuclear hormone receptor 0.0033 0.014 0.0231
Brugia malayi orphan nuclear receptor NR2E1 0.0033 0.014 0.0231
Echinococcus multilocularis geminin 0.0339 0.3321 0.3454
Schistosoma mansoni nuclear receptor nhr-48 0.0033 0.014 0.014
Schistosoma mansoni nuclear hormone receptor 0.0033 0.014 0.014
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.007 0.0525 0.0866
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0602 0.606 0.606
Brugia malayi hypothetical protein 0.0037 0.0181 0.0299
Brugia malayi nuclear receptor NHR-67 0.0033 0.014 0.0231
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.007 0.0525 0.0866
Brugia malayi Nuclear hormone receptor E75 0.0033 0.014 0.0231
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.007 0.0525 0.0866
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0033 0.014 0.0146
Brugia malayi nuclear hormone receptor family member nhr-6 0.0033 0.014 0.0231
Brugia malayi Nuclear hormone receptor family member nhr-41 0.007 0.0525 0.0866
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0465 0.0484
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0279 0.029
Mycobacterium ulcerans DNA polymerase IV 0.002 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.007 0.0525 0.0866
Leishmania major hypothetical protein, conserved 0.0026 0.0062 0.0103
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.002 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0279 0.0279
Brugia malayi Nuclear hormone receptor E75 0.0033 0.014 0.0231
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.007 0.0525 0.0525
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0602 0.606 0.6302
Schistosoma mansoni thyroid hormone receptor 0.007 0.0525 0.0525
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0037 0.0181 0.0299
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.0071 0.0117
Schistosoma mansoni Tr4/Tr2 (homologue) 0.007 0.0525 0.0525
Echinococcus granulosus geminin 0.0339 0.3321 0.3321
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0602 0.606 1
Brugia malayi hypothetical protein 0.0037 0.0176 0.0291
Brugia malayi hypothetical protein 0.0037 0.0181 0.0299
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0033 0.014 0.0146
Brugia malayi Nuclear hormone receptor-like 1 0.0037 0.0181 0.0299
Brugia malayi Nuclear hormone receptor-like 1 0.007 0.0525 0.0866
Brugia malayi nuclear receptor NHR-88 0.007 0.0525 0.0866
Brugia malayi Nuclear hormone receptor family member nhr-31 0.007 0.0525 0.0866
Loa Loa (eye worm) hypothetical protein 0.007 0.0525 0.0866
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.007 0.0525 0.0546
Loa Loa (eye worm) hypothetical protein 0.0037 0.0181 0.0299
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0033 0.014 0.0231
Brugia malayi ImpB/MucB/SamB family protein 0.0045 0.0269 0.0444
Brugia malayi nuclear hormone receptor family member odr-7 0.0033 0.014 0.0231
Trypanosoma cruzi DNA polymerase eta, putative 0.0032 0.0128 0.0212
Trypanosoma brucei DNA polymerase eta, putative 0.0045 0.0269 0.0444
Brugia malayi Nuclear hormone receptor family member nhr-25 0.007 0.0525 0.0866
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.007 0.0525 0.0546
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.007 0.0525 0.0866
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.0071 1
Schistosoma mansoni hypothetical protein 0.0037 0.0176 0.0176
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0176 0.0176
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0037 0.0181 0.0181
Brugia malayi Nuclear hormone receptor family member nhr-40 0.007 0.0525 0.0866
Echinococcus granulosus Nuclear hormone receptor HR96 0.0033 0.014 0.014
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0033 0.014 0.014
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0465 0.0465
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0465 0.0465
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.007 0.0525 0.0866
Brugia malayi conserved hypotetical protein 0.0033 0.014 0.0231
Schistosoma mansoni RAR-like nuclear receptor 0.007 0.0525 0.0525
Echinococcus multilocularis dna polymerase eta 0.0045 0.0269 0.028
Echinococcus granulosus dna polymerase eta 0.0045 0.0269 0.0269
Entamoeba histolytica hypothetical protein 0.0037 0.0176 0.0291
Loa Loa (eye worm) hypothetical protein 0.0037 0.0181 0.0299
Entamoeba histolytica hypothetical protein 0.0037 0.0176 0.0291
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0279 0.0279
Loa Loa (eye worm) hypothetical protein 0.007 0.0525 0.0866
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.007 0.0525 0.0525
Brugia malayi Nuclear hormone receptor family member nhr-1 0.007 0.0525 0.0866
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0062 0.0103
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0176 0.0183
Schistosoma mansoni retinoic acid receptor RXR 0.0981 1 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.0269 0.0444
Leishmania major DNA polymerase eta, putative 0.0032 0.0128 0.0212
Loa Loa (eye worm) hypothetical protein 0.007 0.0525 0.0866
Schistosoma mansoni zinc finger protein 0.0033 0.014 0.014
Echinococcus granulosus FTZ F1 alpha 0.007 0.0525 0.0525
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.007 0.0525 0.0525
Echinococcus multilocularis nuclear receptor nhr 48 0.0033 0.014 0.0146
Entamoeba histolytica hypothetical protein 0.0037 0.0176 0.0291
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0279 0.0461
Entamoeba histolytica hypothetical protein 0.0037 0.0176 0.0291
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0071 0.0117
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0037 0.0181 0.0181
Schistosoma mansoni hypothetical protein 0.0339 0.3321 0.3321
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0033 0.014 0.014
Brugia malayi TAR-binding protein 0.0064 0.0465 0.0767
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Brugia malayi hypothetical protein 0.0026 0.0062 0.0103
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Onchocerca volvulus Protein ultraspiracle homolog 0.007 0.0525 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Echinococcus granulosus nuclear receptor 2DBD gamma 0.007 0.0525 0.0525
Brugia malayi Nuclear hormone receptor family member nhr-19 0.007 0.0525 0.0866
Echinococcus granulosus tar DNA binding protein 0.0064 0.0465 0.0465
Schistosoma mansoni nuclear receptor 0.0033 0.014 0.014
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.0071 1
Schistosoma mansoni hypothetical protein 0.0339 0.3321 0.3321
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0602 0.606 1
Brugia malayi steroid hormone receptor 0.007 0.0525 0.0866
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.007 0.0525 0.0546
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0033 0.014 0.0231
Loa Loa (eye worm) nuclear hormone receptor 0.0033 0.014 0.0231
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0465 0.0767
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.0071 0.0117
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.007 0.0525 0.0546
Echinococcus granulosus flap endonuclease 1 0.0026 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.007 0.0525 0.0866
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0944 0.9615 1
Loa Loa (eye worm) DR-78 0.0033 0.014 0.0231
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0176 0.0176
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0062 0.0103
Echinococcus multilocularis transcription factor Dp 1 0.0349 0.3422 0.3559
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0279 0.0461
Brugia malayi nuclear receptor RXR 0.0037 0.0181 0.0299
Brugia malayi nuclear hormone receptor 0.007 0.0525 0.0866
Echinococcus multilocularis ecdysone induced protein 78C 0.007 0.0525 0.0546
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0602 0.606 1
Onchocerca volvulus 0.007 0.0525 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0033 0.014 0.014
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.0071 0.1335
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.007 0.0525 0.0525
Echinococcus multilocularis FTZ F1 alpha 0.007 0.0525 0.0546
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.007 0.0525 0.0525
Brugia malayi Nuclear hormone receptor family member nhr-19 0.007 0.0525 0.0866
Brugia malayi Nuclear hormone receptor family member nhr-49 0.007 0.0525 0.0866
Schistosoma mansoni nuclear receptor 0.0033 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0026 0.0062 0.0103
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.007 0.0525 0.0525
Schistosoma mansoni DNA polymerase eta 0.0045 0.0269 0.0269
Brugia malayi Flap endonuclease-1 0.0026 0.0071 0.0117
Mycobacterium ulcerans DNA polymerase IV 0.002 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.007 0.0525 0.0546
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Schistosoma mansoni thyroid hormone receptor 0.007 0.0525 0.0525
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0071 0.0074
Schistosoma mansoni coup transcription factor 0.007 0.0525 0.0525
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0033 0.014 0.0146
Loa Loa (eye worm) hypothetical protein 0.0037 0.0181 0.0299
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0602 0.606 1
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0465 0.0767
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0033 0.014 0.014
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Echinococcus granulosus thyroid hormone receptor alpha 0.0033 0.014 0.014
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.007 0.0525 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.007 0.0525 0.0525
Brugia malayi RNA binding protein 0.0064 0.0465 0.0767
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.007 0.0525 0.0866
Schistosoma mansoni steroid hormone receptor ad4bp 0.007 0.0525 0.0525
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.007 0.0525 0.0866
Brugia malayi Nuclear hormone receptor family member nhr-3 0.007 0.0525 0.0866
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0465 0.0465
Loa Loa (eye worm) RNA binding protein 0.0064 0.0465 0.0767
Schistosoma mansoni nuclear hormone receptor 0.007 0.0525 0.0525
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0602 0.606 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.0071 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0602 0.606 1
Loa Loa (eye worm) hypothetical protein 0.007 0.0525 0.0866
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0465 0.0767
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.007 0.0525 0.0546
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0037 0.0181 0.0181
Loa Loa (eye worm) hypothetical protein 0.0037 0.0181 0.0299
Schistosoma mansoni retinoid-x-receptor (RXR) 0.007 0.0525 0.0525
Brugia malayi ecdysone receptor 0.0033 0.014 0.0231
Brugia malayi ecdysteroid receptor 0.007 0.0525 0.0866
Loa Loa (eye worm) hypothetical protein 0.007 0.0525 0.0866
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0062 0.0103
Brugia malayi photoreceptor-specific nuclear receptor 0.007 0.0525 0.0866
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0279 0.0279
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0279 0.0279
Mycobacterium tuberculosis Conserved hypothetical protein 0.002 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.007 0.0525 0.0525
Brugia malayi Nuclear hormone receptor-like 1 0.0037 0.0181 0.0299
Loa Loa (eye worm) hypothetical protein 0.0033 0.014 0.0231
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0279 0.029
Plasmodium falciparum flap endonuclease 1 0.0026 0.0071 1
Brugia malayi nuclear receptor RXR 0.0033 0.014 0.0231
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0037 0.0181 0.0188
Brugia malayi nuclear receptor NHR-88 0.0033 0.014 0.0231
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.007 0.0525 0.0866
Loa Loa (eye worm) steroid hormone receptor 0.007 0.0525 0.0866
Schistosoma mansoni nuclear hormone receptor 0.0033 0.014 0.014
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.0269 0.0444

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 12.5 s Antinociceptive activity against mouse assessed as paw withdrawal latency at 50 mg/kg, po after 60 mins by hot plate test ChEMBL. 17418454
Activity (functional) = 12.5 s Antinociceptive activity against mouse assessed as paw withdrawal latency at 50 mg/kg, po after 60 mins by hot plate test ChEMBL. 17418454
Inhibition (functional) = 41.4 % Antiinflammatory activity against BALB/c mouse assessed as inhibition of carrageenen-induced paw edema at 50 mg/kg, po after 4 hrs ChEMBL. 17418454
Inhibition (functional) = 41.4 % Antiinflammatory activity against BALB/c mouse assessed as inhibition of carrageenen-induced paw edema at 50 mg/kg, po after 4 hrs ChEMBL. 17418454

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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