Detailed information for compound 1772204

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.416 | Formula: C21H14F3N3S
  • H donors: 1 H acceptors: 1 LogP: 5.2 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)c1ccc(cc1)n1nc(cc1c1ccc2c(c1)cccc2)C(F)(F)F
  • InChi: 1S/C21H14F3N3S/c22-21(23,24)19-12-18(16-6-5-13-3-1-2-4-15(13)11-16)27(26-19)17-9-7-14(8-10-17)20(25)28/h1-12H,(H2,25,28)
  • InChiKey: RPLKYYCVSJVACU-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
Loa Loa (eye worm) hypothetical protein 0.0659 0.2257 0.5163
Brugia malayi nuclear hormone receptor family member odr-7 0.0588 0.2003 0.4583
Loa Loa (eye worm) hypothetical protein 0.0659 0.2257 0.5163
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0211 0.0648 0.8837
Loa Loa (eye worm) thioredoxin reductase 0.0093 0.0222 0.0508
Trichomonas vaginalis glutathione reductase, putative 0.0032 0.0004 0.5
Brugia malayi tailless protein 0.0588 0.2003 0.4583
Loa Loa (eye worm) hypothetical protein 0.0659 0.2257 0.5163
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0014 0.0014
Brugia malayi Nuclear hormone receptor-like 1 0.1247 0.4371 1
Brugia malayi Steroid receptor seven-up type 2 0.1247 0.4371 1
Loa Loa (eye worm) hypothetical protein 0.1247 0.4371 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.1247 0.4371 0.4371
Entamoeba histolytica hypothetical protein 0.0035 0.0016 0.5
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0032 0.0004 0.001
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1247 0.4371 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.1247 0.4371 1
Brugia malayi nuclear receptor NHR-88 0.1247 0.4371 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.1247 0.4371 1
Entamoeba histolytica hypothetical protein 0.0035 0.0016 0.5
Loa Loa (eye worm) hypothetical protein 0.1247 0.4371 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.1247 0.4371 1
Brugia malayi Nuclear hormone receptor E75 0.0588 0.2003 0.4583
Brugia malayi orphan nuclear receptor NR2E1 0.0588 0.2003 0.4583
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0659 0.2257 0.2257
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.0004 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.0129 0.0295
Schistosoma mansoni thyroid hormone receptor 0.1247 0.4371 0.4371
Loa Loa (eye worm) hypothetical protein 0.0098 0.024 0.0549
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0588 0.2003 0.4583
Trichomonas vaginalis mercuric reductase, putative 0.0032 0.0004 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.1247 0.4371 1
Brugia malayi hypothetical protein 0.0588 0.2003 0.4583
Onchocerca volvulus 0.1247 0.4371 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.1247 0.4371 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0032 0.0004 0.001
Loa Loa (eye worm) hypothetical protein 0.1247 0.4371 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0588 0.2003 0.4583
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1247 0.4371 1
Entamoeba histolytica hypothetical protein 0.0035 0.0016 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0016 0.0016
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0094 0.0227 0.0519
Echinococcus multilocularis thyroid hormone receptor alpha 0.1247 0.4371 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1247 0.4371 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0211 0.0648 0.8837
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.024 0.0549
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0235 0.0733 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0032 0.0004 0.5
Loa Loa (eye worm) DR-78 0.0588 0.2003 0.4583
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Brugia malayi Nuclear hormone receptor-like 1 0.0659 0.2257 0.5163
Loa Loa (eye worm) hypothetical protein 0.1247 0.4371 1
Echinococcus multilocularis FTZ F1 alpha 0.1247 0.4371 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.1247 0.4371 1
Brugia malayi photoreceptor-specific nuclear receptor 0.1247 0.4371 1
Brugia malayi Thioredoxin reductase 0.0093 0.0222 0.0508
Echinococcus granulosus Nuclear hormone receptor HR96 0.0588 0.2003 0.4583
Schistosoma mansoni zinc finger protein 0.0588 0.2003 0.2003
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0588 0.2003 0.4583
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.1247 0.4371 0.4371
Schistosoma mansoni nuclear receptor 0.0588 0.2003 0.2003
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0588 0.2003 0.4583
Brugia malayi hypothetical protein 0.0035 0.0016 0.0037
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.1247 0.4371 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0093 0.0222 0.0508
Schistosoma mansoni nuclear hormone receptor 0.0588 0.2003 0.2003
Brugia malayi Nuclear hormone receptor family member nhr-40 0.1247 0.4371 1
Echinococcus granulosus jumonji domain containing protein 0.004 0.0033 0.0074
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0032 0.0004 0.0004
Echinococcus granulosus ecdysone induced protein 78C 0.1247 0.4371 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.1247 0.4371 1
Echinococcus granulosus thioredoxin glutathione reductase 0.0093 0.0222 0.0508
Loa Loa (eye worm) nuclear hormone receptor 0.0588 0.2003 0.4583
Loa Loa (eye worm) steroid hormone receptor 0.1247 0.4371 1
Schistosoma mansoni jumonji domain containing protein 0.0075 0.0157 0.0157
Giardia lamblia NADH oxidase lateral transfer candidate 0.0032 0.0004 0.5
Loa Loa (eye worm) hypothetical protein 0.0659 0.2257 0.5163
Brugia malayi nuclear hormone receptor 0.1247 0.4371 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0014 0.0032
Brugia malayi Nuclear hormone receptor family member nhr-31 0.1247 0.4371 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0588 0.2003 0.4583
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.024 0.0549
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.1247 0.4371 1
Loa Loa (eye worm) hypothetical protein 0.1247 0.4371 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0032 0.0004 0.5
Echinococcus granulosus Nuclear hormone receptor HR96 0.0588 0.2003 0.4583
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1247 0.4371 1
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Brugia malayi ecdysone receptor 0.0588 0.2003 0.4583
Echinococcus granulosus nuclear receptor nhr 48 0.0588 0.2003 0.4583
Brugia malayi Nuclear hormone receptor family member nhr-14 0.1247 0.4371 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0032 0.0004 0.5
Brugia malayi nuclear receptor NHR-67 0.0588 0.2003 0.4583
Brugia malayi Nuclear hormone receptor-like 1 0.0659 0.2257 0.5163
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.1247 0.4371 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0016 0.0037
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0032 0.0004 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.1247 0.4371 1
Plasmodium vivax glutathione reductase, putative 0.0093 0.0222 1
Brugia malayi conserved hypotetical protein 0.0588 0.2003 0.4583
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.1247 0.4371 1
Brugia malayi nuclear hormone receptor 0.0588 0.2003 0.4583
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1247 0.4371 1
Loa Loa (eye worm) hypothetical protein 0.1247 0.4371 1
Schistosoma mansoni retinoic acid receptor RXR 0.1247 0.4371 0.4371
Schistosoma mansoni retinoid-x-receptor (RXR) 0.1247 0.4371 0.4371
Brugia malayi jmjC domain containing protein 0.0094 0.0227 0.0519
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0016 0.0037
Treponema pallidum NADH oxidase 0.0032 0.0004 0.5
Toxoplasma gondii thioredoxin reductase 0.0093 0.0222 1
Schistosoma mansoni coup transcription factor 0.1247 0.4371 0.4371
Echinococcus multilocularis jumonji domain containing protein 0.004 0.0033 0.0074
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0659 0.2257 0.2257
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.1247 0.4371 1
Trypanosoma cruzi trypanothione reductase, putative 0.0093 0.0222 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.1247 0.4371 1
Schistosoma mansoni nuclear receptor nhr-48 0.0588 0.2003 0.2003
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0093 0.0222 0.2985
Loa Loa (eye worm) glutathione reductase 0.0093 0.0222 0.0508
Schistosoma mansoni RAR-like nuclear receptor 0.1247 0.4371 0.4371
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Brugia malayi nuclear receptor NHR-88 0.0588 0.2003 0.4583
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.1247 0.4371 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0211 0.0648 0.8837
Mycobacterium tuberculosis Probable oxidoreductase 0.0235 0.0733 1
Echinococcus granulosus FTZ F1 alpha 0.1247 0.4371 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.1247 0.4371 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0094 0.0227 0.0519
Brugia malayi Nuclear hormone receptor family member nhr-19 0.1247 0.4371 1
Loa Loa (eye worm) hypothetical protein 0.1247 0.4371 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0659 0.2257 0.5163
Brugia malayi nuclear receptor RXR 0.0588 0.2003 0.4583
Schistosoma mansoni nuclear hormone receptor 0.1247 0.4371 0.4371
Trypanosoma brucei trypanothione reductase 0.0093 0.0222 1
Loa Loa (eye worm) hypothetical protein 0.1247 0.4371 1
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Brugia malayi hypothetical protein 0.0659 0.2257 0.5163
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0032 0.0004 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0014 0.0032
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0032 0.0004 0.001
Schistosoma mansoni nuclear receptor 0.0588 0.2003 0.2003
Echinococcus granulosus thyroid hormone receptor alpha 0.0588 0.2003 0.4583
Loa Loa (eye worm) jmjC domain-containing protein 0.0059 0.0102 0.0233
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Schistosoma mansoni hypothetical protein 0.0067 0.0129 0.0129
Mycobacterium tuberculosis Probable reductase 0.0211 0.0648 0.8837
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0588 0.2003 0.4583
Schistosoma mansoni hypothetical protein 0.0035 0.0016 0.0016
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.024 0.0549
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0588 0.2003 0.4583
Brugia malayi Nuclear hormone receptor family member nhr-3 0.1247 0.4371 1
Loa Loa (eye worm) hypothetical protein 0.0659 0.2257 0.5163
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0235 0.0733 1
Plasmodium falciparum glutathione reductase 0.0093 0.0222 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.1247 0.4371 0.4371
Brugia malayi glutathione reductase 0.0093 0.0222 0.0508
Plasmodium falciparum thioredoxin reductase 0.0093 0.0222 1
Schistosoma mansoni thyroid hormone receptor 0.1247 0.4371 0.4371
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.1247 0.4371 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0659 0.2257 0.5163
Brugia malayi Nuclear hormone receptor E75 0.0588 0.2003 0.4583
Brugia malayi nuclear receptor RXR 0.0659 0.2257 0.5163
Schistosoma mansoni nuclear hormone receptor 0.0588 0.2003 0.2003
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.1247 0.4371 0.4371
Brugia malayi hypothetical protein 0.0659 0.2257 0.5163
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0588 0.2003 0.4583
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0588 0.2003 0.2003
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0211 0.0648 0.8837
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Brugia malayi MH2 domain containing protein 0.0116 0.0307 0.0702
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.1247 0.4371 1
Onchocerca volvulus Bile acid receptor homolog 0.1247 0.4371 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0014 0.0014
Onchocerca volvulus Protein ultraspiracle homolog 0.1247 0.4371 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.1247 0.4371 1
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Loa Loa (eye worm) hypothetical protein 0.0588 0.2003 0.4583
Brugia malayi hypothetical protein 0.0588 0.2003 0.4583
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.1247 0.4371 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.1247 0.4371 1
Entamoeba histolytica hypothetical protein 0.0035 0.0016 0.5
Loa Loa (eye worm) nuclear receptor NHR-67 0.0588 0.2003 0.4583
Plasmodium vivax thioredoxin reductase, putative 0.0093 0.0222 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0129 0.0295
Loa Loa (eye worm) hypothetical protein 0.0049 0.0066 0.0151
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.1247 0.4371 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.1247 0.4371 1
Brugia malayi jmjC domain containing protein 0.0035 0.0014 0.0032
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0588 0.2003 0.4583
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.0307 0.0702
Echinococcus granulosus nuclear receptor 2DBD gamma 0.1247 0.4371 1
Brugia malayi ecdysteroid receptor 0.1247 0.4371 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.1247 0.4371 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0014 0.0032
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0211 0.0648 0.8837
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0588 0.2003 0.4583
Schistosoma mansoni steroid hormone receptor ad4bp 0.1247 0.4371 0.4371
Leishmania major trypanothione reductase 0.0093 0.0222 1
Brugia malayi steroid hormone receptor 0.1247 0.4371 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0659 0.2257 0.5163
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.0307 0.0702
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.1247 0.4371 0.4371
Brugia malayi nuclear hormone receptor family member nhr-6 0.0588 0.2003 0.4583
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0235 0.0733 1

Activities

No activities found for this compound.

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

No literature references available for this target.

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