Detailed information for compound 318544

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 471.571 | Formula: C27H25N3O3S
  • H donors: 2 H acceptors: 3 LogP: 6.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCCCC1)Nc1nc2c(s1)cc(cc2)NC(=O)c1ccccc1Oc1ccccc1
  • InChi: 1S/C27H25N3O3S/c31-25(18-9-3-1-4-10-18)30-27-29-22-16-15-19(17-24(22)34-27)28-26(32)21-13-7-8-14-23(21)33-20-11-5-2-6-12-20/h2,5-8,11-18H,1,3-4,9-10H2,(H,28,32)(H,29,30,31)
  • InChiKey: WPZCORTWYNZVRV-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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0184 0.0184
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0112 0.0589 0.0589
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0059 0.0248 0.038
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0039 0.0116 0.0121
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0112 0.0589 0.0902
Trypanosoma brucei DNA polymerase eta, putative 0.0048 0.0177 0.0271
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0307 0.0307
Brugia malayi TAR-binding protein 0.0068 0.0307 0.0469
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0112 0.0589 0.0902
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0112 0.0589 0.0589
Brugia malayi ecdysteroid receptor 0.0112 0.0589 0.0902
Echinococcus multilocularis ecdysone induced protein 78C 0.0112 0.0589 0.0613
Plasmodium falciparum flap endonuclease 1 0.0028 0.0047 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Loa Loa (eye worm) DR-78 0.0053 0.0207 0.0317
Schistosoma mansoni nuclear receptor 0.0053 0.0207 0.0207
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0184 0.0184
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0059 0.0248 0.0248
Trypanosoma cruzi DNA polymerase eta, putative 0.0034 0.0085 0.013
Brugia malayi hypothetical protein 0.0059 0.0248 0.038
Brugia malayi hypothetical protein 0.0027 0.0041 0.0063
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0034 0.0085 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.0589 0.0902
Brugia malayi ImpB/MucB/SamB family protein 0.0048 0.0177 0.0271
Loa Loa (eye worm) hypothetical protein 0.0112 0.0589 0.0902
Echinococcus granulosus Nuclear hormone receptor HR96 0.0053 0.0207 0.0207
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0112 0.0589 0.0589
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0059 0.0248 0.0248
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0112 0.0589 0.0589
Schistosoma mansoni thyroid hormone receptor 0.0112 0.0589 0.0589
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Loa Loa (eye worm) nuclear hormone receptor 0.0053 0.0207 0.0317
Trichomonas vaginalis flap endonuclease-1, putative 0.0028 0.0047 1
Schistosoma mansoni retinoic acid receptor RXR 0.1564 1 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0248 0.038
Schistosoma mansoni zinc finger protein 0.0053 0.0207 0.0207
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0053 0.0207 0.0215
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Brugia malayi hypothetical protein 0.0039 0.0116 0.0178
Brugia malayi Nuclear hormone receptor-like 1 0.0059 0.0248 0.038
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0112 0.0589 0.0589
Echinococcus granulosus flap endonuclease 1 0.0028 0.0047 0.0047
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0112 0.0589 0.0902
Schistosoma mansoni flap endonuclease-1 0.0025 0.003 0.003
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0112 0.0589 0.0902
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0053 0.0207 0.0207
Entamoeba histolytica hypothetical protein 0.0039 0.0116 0.0178
Onchocerca volvulus Protein ultraspiracle homolog 0.0112 0.0589 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.1029 0.6532 1
Brugia malayi nuclear hormone receptor 0.0112 0.0589 0.0902
Schistosoma mansoni hypothetical protein 0.0039 0.0116 0.0116
Echinococcus multilocularis transcription factor Dp 1 0.0596 0.3724 0.3872
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0053 0.0207 0.0317
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.1029 0.6532 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0112 0.0589 0.0902
Leishmania major DNA polymerase eta, putative 0.0034 0.0085 0.013
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0112 0.0589 0.0613
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0053 0.0207 0.0207
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0059 0.0248 0.0248
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0112 0.0589 0.0902
Entamoeba histolytica Flap nuclease, putative 0.0028 0.0047 0.0072
Echinococcus granulosus thyroid hormone receptor alpha 0.0053 0.0207 0.0207
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0112 0.0589 0.0902
Schistosoma mansoni nuclear hormone receptor 0.0112 0.0589 0.0589
Schistosoma mansoni transcription factor LCR-F1 0.0039 0.0116 0.0116
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0039 0.0116 0.0116
Echinococcus granulosus nuclear receptor nhr 48 0.0053 0.0207 0.0207
Schistosoma mansoni nuclear hormone receptor 0.0053 0.0207 0.0207
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0184 0.0184
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0307 0.0469
Loa Loa (eye worm) hypothetical protein 0.0059 0.0248 0.038
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0307 0.0307
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Schistosoma mansoni nuclear receptor 0.0053 0.0207 0.0207
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0053 0.0207 0.0215
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0053 0.0207 0.0215
Brugia malayi Steroid receptor seven-up type 2 0.0112 0.0589 0.0902
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0112 0.0589 0.0613
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0112 0.0589 0.0613
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0112 0.0589 0.0902
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0112 0.0589 0.0902
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0 0.5
Brugia malayi steroid hormone receptor 0.0112 0.0589 0.0902
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0028 0.0047 0.1335
Brugia malayi nuclear receptor RXR 0.0059 0.0248 0.038
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Loa Loa (eye worm) hypothetical protein 0.0112 0.0589 0.0902
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.1029 0.6532 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0112 0.0589 0.0589
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0028 0.0047 0.0072
Brugia malayi Nuclear hormone receptor E75 0.0053 0.0207 0.0317
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0112 0.0589 0.0589
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.1029 0.6532 0.6791
Echinococcus multilocularis geminin 0.0347 0.2112 0.2196
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.1029 0.6532 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0053 0.0207 0.0215
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0184 0.0191
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0112 0.0589 0.0613
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0184 0.0191
Schistosoma mansoni DNA polymerase eta 0.0048 0.0177 0.0177
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0112 0.0589 0.0902
Brugia malayi nuclear receptor NHR-88 0.0053 0.0207 0.0317
Loa Loa (eye worm) hypothetical protein 0.0112 0.0589 0.0902
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0307 0.0469
Brugia malayi Nuclear hormone receptor-like 1 0.0059 0.0248 0.038
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0184 0.0282
Loa Loa (eye worm) hypothetical protein 0.0048 0.0177 0.0271
Schistosoma mansoni hypothetical protein 0.0347 0.2112 0.2112
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0053 0.0207 0.0207
Trypanosoma cruzi DNA polymerase eta, putative 0.0048 0.0177 0.0271
Loa Loa (eye worm) hypothetical protein 0.0112 0.0589 0.0902
Entamoeba histolytica hypothetical protein 0.0039 0.0116 0.0178
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0307 0.0307
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.1029 0.6532 0.6532
Loa Loa (eye worm) steroid hormone receptor 0.0112 0.0589 0.0902
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.1029 0.6532 0.6532
Loa Loa (eye worm) hypothetical protein 0.0027 0.0041 0.0063
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0112 0.0589 0.0902
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0112 0.0589 0.0589
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0307 0.0307
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0112 0.0589 0.0902
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0112 0.0589 0.0902
Loa Loa (eye worm) hypothetical protein 0.0112 0.0589 0.0902
Echinococcus multilocularis FTZ F1 alpha 0.0112 0.0589 0.0613
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0307 0.0469
Entamoeba histolytica hypothetical protein 0.0039 0.0116 0.0178
Brugia malayi ecdysone receptor 0.0053 0.0207 0.0317
Echinococcus multilocularis dna polymerase eta 0.0048 0.0177 0.0184
Schistosoma mansoni thyroid hormone receptor 0.0112 0.0589 0.0589
Loa Loa (eye worm) flap endonuclease-1 0.0028 0.0047 0.0072
Loa Loa (eye worm) hypothetical protein 0.0112 0.0589 0.0902
Brugia malayi tailless protein 0.0053 0.0207 0.0317
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0053 0.0207 0.0215
Brugia malayi nuclear hormone receptor family member nhr-6 0.0053 0.0207 0.0317
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.1029 0.6532 1
Loa Loa (eye worm) RNA binding protein 0.0068 0.0307 0.0469
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0184 0.0184
Echinococcus multilocularis thyroid hormone receptor alpha 0.0112 0.0589 0.0613
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0112 0.0589 0.0902
Brugia malayi nuclear hormone receptor family member odr-7 0.0053 0.0207 0.0317
Loa Loa (eye worm) hypothetical protein 0.0059 0.0248 0.038
Mycobacterium ulcerans DNA polymerase IV 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0059 0.0248 0.038
Loa Loa (eye worm) hypothetical protein 0.0112 0.0589 0.0902
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0053 0.0207 0.0207
Brugia malayi orphan nuclear receptor NR2E1 0.0053 0.0207 0.0317
Brugia malayi hypothetical protein 0.0059 0.0248 0.038
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0041 0.0063
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0184 0.0282
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0184 0.0184
Brugia malayi Nuclear hormone receptor-like 1 0.0112 0.0589 0.0902
Schistosoma mansoni coup transcription factor 0.0112 0.0589 0.0589
Echinococcus multilocularis flap endonuclease 1 0.0028 0.0047 0.0049
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0112 0.0589 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0059 0.0248 0.0258
Brugia malayi nuclear receptor RXR 0.0053 0.0207 0.0317
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0112 0.0589 0.0589
Echinococcus granulosus tar DNA binding protein 0.0068 0.0307 0.0307
Brugia malayi nuclear receptor NHR-88 0.0112 0.0589 0.0902
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0112 0.0589 0.0589
Brugia malayi nuclear receptor NHR-67 0.0053 0.0207 0.0317
Echinococcus granulosus Nuclear hormone receptor HR96 0.0053 0.0207 0.0207
Schistosoma mansoni nuclear receptor nhr-48 0.0053 0.0207 0.0207
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0028 0.0047 0.0072
Brugia malayi RNA binding protein 0.0068 0.0307 0.0469
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0112 0.0589 0.0902
Giardia lamblia Flap structure-specific endonuclease 0.0028 0.0047 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0112 0.0589 0.0902
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.1505 0.9618 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.1029 0.6532 1
Schistosoma mansoni RAR-like nuclear receptor 0.0112 0.0589 0.0589
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0112 0.0589 0.0902
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0112 0.0589 0.0902
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0307 0.0319
Echinococcus granulosus geminin 0.0347 0.2112 0.2112
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0041 0.0063
Schistosoma mansoni nuclear hormone receptor 0.0053 0.0207 0.0207
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Schistosoma mansoni hypothetical protein 0.0347 0.2112 0.2112
Echinococcus granulosus dna polymerase eta 0.0048 0.0177 0.0177
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0307 0.0307
Plasmodium vivax flap endonuclease 1, putative 0.0028 0.0047 1
Brugia malayi nuclear hormone receptor 0.0053 0.0207 0.0317
Entamoeba histolytica hypothetical protein 0.0039 0.0116 0.0178
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0112 0.0589 0.0613
Brugia malayi conserved hypotetical protein 0.0053 0.0207 0.0317
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0112 0.0589 0.0589
Brugia malayi Flap endonuclease-1 0.0028 0.0047 0.0072
Loa Loa (eye worm) nuclear receptor NHR-67 0.0053 0.0207 0.0317
Echinococcus granulosus FTZ F1 alpha 0.0112 0.0589 0.0589
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0041 0.0063
Mycobacterium ulcerans DNA polymerase IV 0.0021 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0112 0.0589 0.0589
Brugia malayi hypothetical protein 0.0053 0.0207 0.0317
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0112 0.0589 0.0589
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0112 0.0589 0.0902
Brugia malayi hypothetical protein 0.0053 0.0207 0.0317
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.1029 0.6532 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0112 0.0589 0.0902
Leishmania major DNA polymerase eta, putative 0.0048 0.0177 0.0271
Leishmania major hypothetical protein, conserved 0.0027 0.0041 0.0063
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0112 0.0589 0.0902
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0112 0.0589 0.0613
Echinococcus granulosus ecdysone induced protein 78C 0.0112 0.0589 0.0589
Brugia malayi Nuclear hormone receptor E75 0.0053 0.0207 0.0317
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0053 0.0207 0.0317
Echinococcus granulosus transcription factor Dp 1 0.0596 0.3724 0.3724
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0028 0.0047 0.0072
Loa Loa (eye worm) hypothetical protein 0.0059 0.0248 0.038
Onchocerca volvulus 0.0112 0.0589 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0207 0.0317
Onchocerca volvulus Bile acid receptor homolog 0.0112 0.0589 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 100 ng ml-1 Cytotoxicity against tumorigenic cell line WI-38 VA-13 subline 2RA (VA-13);no cytotoxicity against parental cell line WI-38 ChEMBL. 15955697
EC50 (functional) = 100 ng ml-1 Cytotoxicity against tumorigenic cell line WI-38 VA-13 subline 2RA (VA-13);no cytotoxicity against parental cell line WI-38 ChEMBL. 15955697

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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