Detailed information for compound 1509816

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 342.344 | Formula: C17H11FN2O3S
  • H donors: 2 H acceptors: 3 LogP: 4.21 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc2c(c1)[nH]c1c2sc2c1c(=O)c(cn2C1CC1)C(=O)O
  • InChi: 1S/C17H11FN2O3S/c18-7-1-4-9-11(5-7)19-13-12-14(21)10(17(22)23)6-20(8-2-3-8)16(12)24-15(9)13/h1,4-6,8,19H,2-3H2,(H,22,23)
  • InChiKey: ZXJDMVLPGLNCDA-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 hypothetical protein 0.0072 0.0345 0.0502
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0182 0.2041 0.2989
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0228 0.2759 0.4014
Brugia malayi Nuclear hormone receptor E75 0.0096 0.0714 0.1039
Brugia malayi ecdysone receptor 0.0096 0.0714 0.1039
Brugia malayi hypothetical protein 0.0132 0.1266 0.1842
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0207 0.243 1
Brugia malayi conserved hypotetical protein 0.0096 0.0714 0.1039
Brugia malayi hypothetical protein 0.0072 0.0345 0.0502
Loa Loa (eye worm) hypothetical protein 0.0228 0.2759 0.4014
Echinococcus granulosus presenilin enhancer 2 0.0194 0.2233 0.2099
Brugia malayi nuclear receptor RXR 0.0132 0.1266 0.1842
Schistosoma mansoni gamma-secretase subunit aph-1 0.0493 0.6873 0.6819
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0228 0.2759 0.4014
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0228 0.2759 0.2634
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0228 0.2759 0.4014
Toxoplasma gondii aldehyde dehydrogenase 0.0061 0.017 0.1936
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0096 0.0714 0.0554
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0228 0.2759 0.2634
Brugia malayi hypothetical protein 0.0132 0.1266 0.1842
Echinococcus multilocularis thyroid hormone receptor alpha 0.0355 0.4725 0.4634
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0228 0.2759 0.4014
Schistosoma mansoni nuclear receptor nhr-48 0.0096 0.0714 0.0554
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0132 0.1266 0.1115
Schistosoma mansoni RAR-like nuclear receptor 0.0228 0.2759 0.2634
Brugia malayi orphan nuclear receptor NR2E1 0.0096 0.0714 0.1039
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0096 0.0714 0.0554
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0228 0.2759 0.4014
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0207 0.243 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0228 0.2759 0.2634
Echinococcus granulosus Nuclear hormone receptor HR96 0.0096 0.0714 0.0554
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0228 0.2759 0.4014
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.0207 0.243 1
Brugia malayi steroid hormone receptor 0.0372 0.4996 0.7269
Schistosoma mansoni retinoic acid receptor RXR 0.0327 0.4299 0.42
Onchocerca volvulus 0.0228 0.2759 0.4605
Brugia malayi hypothetical protein 0.0101 0.0785 0.1143
Brugia malayi gamma-secretase subunit aph-1 0.0493 0.6873 1
Echinococcus multilocularis presenilin enhancer 2 0.0194 0.2233 0.2099
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Brugia malayi Nuclear hormone receptor E75 0.0096 0.0714 0.1039
Echinococcus granulosus gamma secretase subunit aph 1 0.0493 0.6873 0.6819
Schistosoma mansoni nuclear receptor 0.0096 0.0714 0.0554
Brugia malayi N-terminal motif family protein 0.0182 0.2041 0.297
Loa Loa (eye worm) hypothetical protein 0.0101 0.0785 0.1143
Toxoplasma gondii hypothetical protein 0.0072 0.0345 1
Schistosoma mansoni nuclear hormone receptor 0.0228 0.2759 0.2634
Loa Loa (eye worm) hypothetical protein 0.0182 0.2041 0.297
Schistosoma mansoni nuclear hormone receptor 0.0096 0.0714 0.0554
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.0207 0.243 1
Brugia malayi nuclear hormone receptor 0.0096 0.0714 0.1039
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0228 0.2759 0.2634
Loa Loa (eye worm) hypothetical protein 0.0228 0.2759 0.4014
Brugia malayi Presenilin spe-4 0.0072 0.0345 0.0502
Echinococcus granulosus nuclear receptor nhr 48 0.0096 0.0714 0.0554
Schistosoma mansoni hypothetical protein 0.0127 0.1188 0.1036
Echinococcus multilocularis Nicastrin 0.0101 0.0785 0.0626
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0228 0.2759 0.2634
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.0207 0.243 1
Echinococcus multilocularis FTZ F1 alpha 0.0228 0.2759 0.2634
Schistosoma mansoni thyroid hormone receptor 0.0355 0.4725 0.4634
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0127 0.1188 0.1036
Brugia malayi Presenilin spe-4 0.0072 0.0345 0.0502
Loa Loa (eye worm) gamma-secretase subunit aph-1 0.0493 0.6873 1
Brugia malayi Nuclear hormone receptor-like 1 0.0228 0.2759 0.4014
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0061 0.017 0.0183
Brugia malayi nuclear receptor NHR-88 0.0228 0.2759 0.4014
Loa Loa (eye worm) steroid hormone receptor 0.0372 0.4996 0.7269
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0096 0.0714 0.0554
Loa Loa (eye worm) DR-78 0.0096 0.0714 0.1039
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0228 0.2759 0.4014
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0228 0.2759 0.4014
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0228 0.2759 0.4014
Loa Loa (eye worm) hypothetical protein 0.0132 0.1266 0.1842
Trypanosoma brucei Aph-1 protein, putative 0.0192 0.2203 0.9012
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0228 0.2759 0.2634
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0127 0.1188 0.1036
Echinococcus multilocularis presenilin 0.0207 0.243 0.23
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0132 0.1266 0.1115
Onchocerca volvulus Protein ultraspiracle homolog 0.0228 0.2759 0.4605
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0096 0.0714 0.1039
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Brugia malayi Presenilin spe-4 0.0072 0.0345 0.0502
Loa Loa (eye worm) nuclear receptor NHR-67 0.0096 0.0714 0.1039
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0228 0.2759 0.2634
Brugia malayi nuclear hormone receptor 0.0228 0.2759 0.4014
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0228 0.2759 0.4014
Loa Loa (eye worm) hypothetical protein 0.0132 0.1266 0.1842
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0228 0.2759 0.4014
Loa Loa (eye worm) hypothetical protein 0.0228 0.2759 0.4014
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0228 0.2759 0.4014
Brugia malayi ecdysteroid receptor 0.0382 0.5154 0.7499
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0207 0.243 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0096 0.0714 0.1039
Loa Loa (eye worm) hypothetical protein 0.0228 0.2759 0.4014
Schistosoma mansoni steroid hormone receptor ad4bp 0.0228 0.2759 0.2634
Schistosoma mansoni hypothetical protein 0.0101 0.0785 0.0626
Loa Loa (eye worm) hypothetical protein 0.0228 0.2759 0.4014
Schistosoma mansoni nuclear hormone receptor 0.0096 0.0714 0.0554
Loa Loa (eye worm) hypothetical protein 0.0228 0.2759 0.4014
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0096 0.0714 0.0554
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0096 0.0714 0.0554
Loa Loa (eye worm) hypothetical protein 0.0228 0.2759 0.4014
Echinococcus granulosus thyroid hormone receptor alpha 0.024 0.2951 0.2829
Echinococcus multilocularis Nicastrin 0.0101 0.0785 0.0626
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.0207 0.243 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0228 0.2759 0.2634
Loa Loa (eye worm) presenilin spe-4 0.0072 0.0345 0.0502
Schistosoma mansoni nuclear receptor 0.0096 0.0714 0.0554
Echinococcus granulosus presenilin 0.0207 0.243 0.23
Brugia malayi nuclear hormone receptor family member odr-7 0.0096 0.0714 0.1039
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0228 0.2759 0.4014
Loa Loa (eye worm) hypothetical protein 0.0132 0.1266 0.1842
Brugia malayi gamma-secretase subunit pen-2 0.0194 0.2233 0.3249
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0228 0.2759 0.2634
Echinococcus granulosus ecdysone induced protein 78C 0.0228 0.2759 0.2634
Brugia malayi hypothetical protein 0.0096 0.0714 0.1039
Echinococcus granulosus Nicastrin 0.0101 0.0785 0.0626
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.017 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0132 0.1266 0.1842
Brugia malayi tailless protein 0.0096 0.0714 0.1039
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0228 0.2759 0.2634
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0132 0.1266 0.1115
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0096 0.0714 0.0554
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.0194 0.2233 0.3249
Brugia malayi Presenilin family protein 0.0207 0.243 0.3536
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Brugia malayi nuclear receptor NHR-67 0.0096 0.0714 0.1039
Loa Loa (eye worm) hypothetical protein 0.0382 0.5154 0.7499
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0327 0.4299 0.42
Brugia malayi nuclear receptor NHR-88 0.0096 0.0714 0.1039
Brugia malayi nuclear receptor RXR 0.0096 0.0714 0.1039
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0228 0.2759 0.4014
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0132 0.1266 0.1842
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0228 0.2759 0.2634
Loa Loa (eye worm) hypothetical protein 0.0132 0.1266 0.1842
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0228 0.2759 0.4605
Brugia malayi Presenilin-like protein At2g29900 0.0072 0.0345 0.0502
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0228 0.2759 0.4014
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.017 0.5
Loa Loa (eye worm) hypothetical protein 0.0132 0.1266 0.1842
Echinococcus granulosus Nuclear hormone receptor HR96 0.0096 0.0714 0.0554
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.0207 0.243 0.23
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0228 0.2759 0.2634
Brugia malayi Steroid receptor seven-up type 2 0.0228 0.2759 0.4014
Brugia malayi Nuclear hormone receptor-like 1 0.0132 0.1266 0.1842
Echinococcus multilocularis nuclear receptor nhr 48 0.0096 0.0714 0.0554
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0195 0.2254 0.212
Brugia malayi hypothetical protein 0.0096 0.0714 0.1039
Brugia malayi hypothetical protein 0.0101 0.0785 0.1143
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0228 0.2759 0.2634
Echinococcus granulosus FTZ F1 alpha 0.0228 0.2759 0.2634
Entamoeba histolytica presenilin 1 peptidase, putative 0.0207 0.243 0.5
Schistosoma mansoni coup transcription factor 0.0228 0.2759 0.2634
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0228 0.2759 0.2634
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0228 0.2759 0.2634
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0228 0.2759 0.4014
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0228 0.2759 0.4014
Brugia malayi nuclear hormone receptor family member nhr-6 0.0096 0.0714 0.1039
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Schistosoma mansoni thyroid hormone receptor 0.0355 0.4725 0.4634
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0228 0.2759 0.4014
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0132 0.1266 0.1115
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0096 0.0714 0.0554
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0228 0.2759 0.2634
Loa Loa (eye worm) nuclear hormone receptor 0.0096 0.0714 0.1039
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0228 0.2759 0.4014
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0228 0.2759 0.4014
Mycobacterium ulcerans aldehyde dehydrogenase 0.0061 0.017 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0228 0.2759 0.2634
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0228 0.2759 0.2634
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0096 0.0714 0.0554
Schistosoma mansoni zinc finger protein 0.0096 0.0714 0.0554
Onchocerca volvulus Bile acid receptor homolog 0.0382 0.5154 1
Brugia malayi hypothetical protein 0.0072 0.0345 0.0502
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0061 0.017 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.0714 0.1039
Brugia malayi photoreceptor-specific nuclear receptor 0.0228 0.2759 0.4014
Echinococcus multilocularis ecdysone induced protein 78C 0.0228 0.2759 0.2634
Echinococcus multilocularis gamma secretase subunit aph 1 0.0493 0.6873 0.6819

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.9 uM Antitumor activity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 21458275
IC50 (functional) = 2.7 uM Antitumor activity against human A549 cells after 72 hrs by MTT assay ChEMBL. 21458275
IC50 (functional) > 10 uM Antitumor activity against human NHDF cells after 72 hrs by MTT assay ChEMBL. 21458275
MIC (functional) = 12 ug ml-1 Antimicrobial activity against Saccharomyces cerevisiae ATCC 9763 by broth dilution method ChEMBL. 21458275
MIC (functional) = 50 ug ml-1 Antimicrobial activity against Escherichia coli ATCC 8739 by broth dilution method ChEMBL. 21458275
MIC (functional) > 100 ug ml-1 Antimicrobial activity against quinilone-pencillin-resistant Escherichia coli clinical isolate by broth dilution method ChEMBL. 21458275

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21458275

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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