Detailed information for compound 435456

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 319.329 | Formula: C15H11F2N3OS
  • H donors: 2 H acceptors: 1 LogP: 3.11 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)c1ccc(c(c1)c1n[nH]c(=S)n1C)O
  • InChi: 1S/C15H11F2N3OS/c1-20-14(18-19-15(20)22)11-6-8(2-5-13(11)21)10-4-3-9(16)7-12(10)17/h2-7,21H,1H3,(H,19,22)
  • InChiKey: DNFSUMPNINUNFV-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
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0121 0.0505
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0054
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.2038 0.2038
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0376 0.0372
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0115 0.0477
Echinococcus granulosus Aminotransferase class III 0.0023 0.0376 0.0372
Loa Loa (eye worm) hypothetical protein 0.0011 0.0121 0.0505
Echinococcus multilocularis cpg binding protein 0.0036 0.0648 0.0645
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.2038 0.2035
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0037 0.067 0.0667
Loa Loa (eye worm) hypothetical protein 0.0011 0.0121 0.0505
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0121 0.0505
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0114
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.2038 0.2035
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0016 0.0054
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0121 0.0505
Loa Loa (eye worm) hypothetical protein 0.0037 0.067 0.2856
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0121 0.0505
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0121 0.0121
Brugia malayi latrophilin 2 splice variant baaae 0.008 0.1566 0.6693
Loa Loa (eye worm) hypothetical protein 0.0011 0.0121 0.0505
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0121 0.0505
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0118 0.0114
Brugia malayi nuclear hormone receptor 0.0011 0.0121 0.0505
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0121 0.0505
Loa Loa (eye worm) hypothetical protein 0.0117 0.2339 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0074 0.0071
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0054
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0121 0.0505
Brugia malayi hypothetical protein 0.0006 0.0016 0.0054
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.0011 0.0121 0.0505
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0121 0.0118
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0121 0.0121
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0074 0.0071
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0023 0.0376 0.0376
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0121 0.0118
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0121 0.0505
Loa Loa (eye worm) latrophilin receptor protein 2 0.0037 0.067 0.2856
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0121 0.0505
Schistosoma mansoni nuclear receptor 0.0005 0.0004 0.0004
Plasmodium falciparum ornithine aminotransferase 0.0023 0.0376 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0121 0.0505
Schistosoma mansoni coup transcription factor 0.0011 0.0121 0.0121
Echinococcus granulosus cpg binding protein 0.0036 0.0648 0.0645
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.2038 0.2038
Echinococcus granulosus GPCR family 2 0.0037 0.067 0.0667
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0121 0.0118
Loa Loa (eye worm) hypothetical protein 0.0011 0.0121 0.0505
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0121 0.0118
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0054
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0121 0.0118
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0161 0.3256 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0121 0.0118
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0103 0.2038 0.2035
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0023 0.0376 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0006 0.0016 0.0013
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0117 0.2339 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0121 0.0118
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0074 0.0074
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0121 0.0118
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0121 0.0121
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0121 0.0118
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0121 0.0121
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0023 0.0376 0.1593
Brugia malayi nuclear receptor RXR 0.0006 0.0016 0.0054
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0121 0.0121
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0005 0.0004 0.0004
Toxoplasma gondii histone lysine methyltransferase SET1 0.0065 0.1242 1
Echinococcus multilocularis Aminotransferase class III 0.0023 0.0376 0.0372
Echinococcus multilocularis GPCR, family 2 0.0037 0.067 0.0667
Brugia malayi ecdysteroid receptor 0.0011 0.0121 0.0505
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0121 0.0121
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0121 0.0505
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0103 0.2038 0.8714
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0121 0.0505
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0608 0.2587
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0004 0.0004
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0121 0.0121
Loa Loa (eye worm) hypothetical protein 0.008 0.1566 0.6693
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0121 0.0118
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0023 0.0376 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0121 0.0505
Loa Loa (eye worm) hypothetical protein 0.0011 0.0121 0.0505
Echinococcus multilocularis dnaJ subfamily B 0.0485 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0011 0.0121 0.1952
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0121 0.1952
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0037 0.067 0.2856
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0121 0.0505
Onchocerca volvulus 0.0034 0.0608 1
Schistosoma mansoni zinc finger protein 0.0005 0.0004 0.0004
Brugia malayi CXXC zinc finger family protein 0.0034 0.0608 0.2587
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0161 0.3256 1
Brugia malayi hypothetical protein 0.0006 0.0016 0.0054
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0074 0.0071
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0121 0.0121
Schistosoma mansoni cpg binding protein 0.0034 0.0608 0.0608
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0037 0.067 0.0667
Loa Loa (eye worm) hypothetical protein 0.0011 0.0121 0.0505
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0121 0.0505
Schistosoma mansoni hypothetical protein 0.0037 0.067 0.067
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0121 0.0121
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0121 0.0118
Echinococcus granulosus ornithine aminotransferase 0.0023 0.0376 0.0372
Brugia malayi Calcitonin receptor-like protein seb-1 0.0117 0.2339 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0121 0.0505
Schistosoma mansoni nuclear hormone receptor 0.0005 0.0004 0.0004
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0005 0.0004 0.0004
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0121 0.0118
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0121 0.0118
Brugia malayi nuclear receptor NHR-88 0.0011 0.0121 0.0505
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0072 0.1403 0.1403
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0121 0.0121
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0006 0.0016 0.0016
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0121 0.0118
Schistosoma mansoni nuclear receptor nhr-48 0.0005 0.0004 0.0004
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0117 0.2339 1
Schistosoma mansoni hypothetical protein 0.0037 0.067 0.067
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0103 0.2038 0.2035
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0121 0.0121
Schistosoma mansoni cpg binding protein 0.0036 0.0648 0.0648
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0121 0.0505
Brugia malayi Latrophilin receptor protein 2 0.0037 0.067 0.2856
Schistosoma mansoni hypothetical protein 0.0037 0.067 0.067
Mycobacterium tuberculosis Probable aminotransferase 0.0161 0.3256 1
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0054
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0037 0.067 0.0667
Brugia malayi Nuclear hormone receptor-like 1 0.0006 0.0016 0.0054
Schistosoma mansoni nuclear receptor 0.0005 0.0004 0.0004
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0118 0.0489
Loa Loa (eye worm) hypothetical protein 0.0011 0.0121 0.0505
Schistosoma mansoni hypothetical protein 0.0037 0.067 0.067
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0376 0.0372
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0103 0.2038 0.8714
Schistosoma mansoni hypothetical protein 0.008 0.1566 0.1566
Schistosoma mansoni hypothetical protein 0.0485 1 1
Onchocerca volvulus 0.0011 0.0121 0.1952
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0121 0.0118
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0121 0.0118
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0121 0.1952
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0121 0.0118
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0074 0.0071
Schistosoma mansoni cpg binding protein 0.0036 0.0648 0.0648
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0037 0.067 0.0667
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0006 0.0016 0.0013
Brugia malayi steroid hormone receptor 0.0011 0.0121 0.0505
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0121 0.0505
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0006 0.0016 0.0016
Loa Loa (eye worm) hypothetical protein 0.0006 0.0016 0.0054
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0121 0.0118
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0121 0.0505
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0121 0.0505
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0121 0.0505
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0103 0.2038 0.2038
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0121 0.0505
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0161 0.3256 1
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0121 0.0505
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0161 0.3256 1
Mycobacterium ulcerans hypothetical protein 0.0161 0.3256 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0006 0.0016 0.0054
Plasmodium vivax ornithine aminotransferase, putative 0.0023 0.0376 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0121 0.0505

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 16.4 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) = 16.4 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) = 56.9 % 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) = 56.9 % Antiinflammatory activity against BALB/c mouse assessed as inhibition of carrageenen-induced paw edema at 50 mg/kg, po after 4 hrs ChEMBL. 17418454
IZ (functional) = 8 mm Antimicrobial activity against Proteus vulgaris KUKEM1329 by microwel dilution method ChEMBL. 17418454
IZ (functional) = 10 mm Antimicrobial activity against Proteus vulgaris A161 by microwel dilution method ChEMBL. 17418454
MIC (functional) = 125 ug ml-1 Antimicrobial activity against Proteus vulgaris A161 by disk diffusion method at 300 ug/disc ChEMBL. 17418454
MIC (functional) = 125 ug ml-1 Antimicrobial activity against Proteus vulgaris KUKEM1329 by disk diffusion method at 300 ug/disc 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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