Detailed information for compound 931570

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.565 | Formula: C25H27N3O3S
  • H donors: 1 H acceptors: 3 LogP: 5.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1cnc2c(c1)c(ns2)NC(=O)C12CC3CC(C2)CC(C1)C3
  • InChi: 1S/C25H27N3O3S/c1-30-20-4-3-17(9-21(20)31-2)18-8-19-22(28-32-23(19)26-13-18)27-24(29)25-10-14-5-15(11-25)7-16(6-14)12-25/h3-4,8-9,13-16H,5-7,10-12H2,1-2H3,(H,27,28,29)
  • InChiKey: OJYUDPPNNHFOOY-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
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0083 0.5315 1
Onchocerca volvulus Cathepsin F homolog 0.0035 0.1053 0.1981
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0044 0.1802 0.3391
Onchocerca volvulus 0.0035 0.1053 0.1981
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Onchocerca volvulus 0.0035 0.1053 0.1981
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0083 0.5315 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0083 0.5315 1
Schistosoma mansoni nuclear hormone receptor 0.0083 0.5315 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0035 0.1053 0.1981
Schistosoma mansoni zinc finger protein 0.0039 0.1381 0.2599
Brugia malayi nuclear receptor NHR-88 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0083 0.5315 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0083 0.5315 1
Leishmania major cathepsin L-like protease 0.0135 1 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.1053 0.1981
Echinococcus multilocularis nuclear receptor nhr 48 0.0039 0.1381 0.0771
Loa Loa (eye worm) ctsf protein 0.0035 0.1053 0.1981
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0083 0.5315 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0083 0.5315 1
Plasmodium vivax vivapain-2 0.0035 0.1053 0.5
Schistosoma mansoni cathepsin F (C01 family) 0.0035 0.1053 0.1981
Brugia malayi nuclear receptor RXR 0.0039 0.1381 0.2599
Brugia malayi nuclear hormone receptor family member odr-7 0.0039 0.1381 0.2599
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0035 0.1053 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0044 0.1802 0.3391
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0083 0.5315 1
Echinococcus granulosus cathepsin l1 0.0035 0.1053 0.1981
Brugia malayi hypothetical protein 0.0044 0.1802 0.3391
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0035 0.1053 0.1981
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0083 0.5315 1
Brugia malayi Cathepsin L-like precursor 0.0035 0.1053 0.1981
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Schistosoma mansoni nuclear hormone receptor 0.0039 0.1381 0.2599
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0083 0.5315 1
Onchocerca volvulus 0.0035 0.1053 0.1981
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0123 0.8947 0.8824
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0035 0.1053 0.5
Brugia malayi Papain family cysteine protease containing protein 0.0035 0.1053 0.1981
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0083 0.5315 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0083 0.5315 1
Brugia malayi nuclear receptor NHR-67 0.0039 0.1381 0.2599
Brugia malayi hypothetical protein 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0044 0.1802 0.3391
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0083 0.5315 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Echinococcus multilocularis FTZ F1 alpha 0.0083 0.5315 1
Brugia malayi nuclear receptor NHR-88 0.0083 0.5315 1
Trypanosoma cruzi cruzipain precursor, putative 0.0135 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0039 0.1381 0.2599
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Schistosoma mansoni nuclear hormone receptor 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Trypanosoma cruzi major cysteine proteinase, putative 0.0106 0.7404 0.7098
Schistosoma mansoni retinoic acid receptor RXR 0.0083 0.5315 1
Toxoplasma gondii cathepsin CPL 0.0035 0.1053 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0039 0.1381 0.0771
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0039 0.1381 0.2599
Echinococcus multilocularis thyroid hormone receptor alpha 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Brugia malayi ecdysteroid receptor 0.0083 0.5315 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0083 0.5315 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0083 0.5315 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Onchocerca volvulus 0.0035 0.1053 0.1981
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0039 0.1381 0.2599
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0039 0.1381 0.2599
Brugia malayi Nuclear hormone receptor-like 1 0.0044 0.1802 0.3391
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0039 0.1381 0.0771
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Brugia malayi Cathepsin L-like precursor 0.0035 0.1053 0.1981
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1802 0.3391
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0083 0.5315 1
Brugia malayi ecdysone receptor 0.0039 0.1381 0.2599
Brugia malayi Cathepsin L-like precursor 0.0035 0.1053 0.1981
Echinococcus granulosus cathepsin l cysteine peptidase 0.0035 0.1053 0.1981
Brugia malayi Steroid receptor seven-up type 2 0.0083 0.5315 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0083 0.5315 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0044 0.1802 0.3391
Trypanosoma cruzi cysteine peptidase, putative 0.0135 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0035 0.1053 0.1981
Leishmania major cathepsin L-like protease 0.0135 1 1
Onchocerca volvulus 0.0035 0.1053 0.1981
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Loa Loa (eye worm) fibroinase 0.0035 0.1053 0.1981
Brugia malayi orphan nuclear receptor NR2E1 0.0039 0.1381 0.2599
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0083 0.5315 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0039 0.1381 0.2599
Schistosoma mansoni steroid hormone receptor ad4bp 0.0083 0.5315 1
Brugia malayi hypothetical protein 0.0039 0.1381 0.2599
Echinococcus granulosus thyroid hormone receptor alpha 0.0039 0.1381 0.2599
Onchocerca volvulus 0.0035 0.1053 0.1981
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0083 0.5315 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0039 0.1381 0.2599
Plasmodium vivax vivapain-2 0.0035 0.1053 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0083 0.5315 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0083 0.5315 1
Loa Loa (eye worm) nuclear hormone receptor 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor E75 0.0039 0.1381 0.2599
Onchocerca volvulus 0.0035 0.1053 0.1981
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0039 0.1381 0.0771
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0083 0.5315 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0083 0.5315 1
Entamoeba histolytica cysteine protease, putative 0.0035 0.1053 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor-like 1 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi conserved hypotetical protein 0.0039 0.1381 0.2599
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0083 0.5315 1
Loa Loa (eye worm) DR-78 0.0039 0.1381 0.2599
Schistosoma mansoni nuclear receptor 0.0039 0.1381 0.2599
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0039 0.1381 0.0771
Loa Loa (eye worm) nuclear receptor NHR-67 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0044 0.1802 0.3391
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0035 0.1053 1
Onchocerca volvulus 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Schistosoma mansoni thyroid hormone receptor 0.0083 0.5315 1
Trypanosoma cruzi cysteine peptidase, putative 0.0135 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0044 0.1802 0.1759
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0035 0.1053 0.5
Brugia malayi Cathepsin L-like precursor 0.0035 0.1053 0.1981
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi Nuclear hormone receptor E75 0.0039 0.1381 0.2599
Plasmodium falciparum cysteine proteinase falcipain 3 0.0035 0.1053 0.5
Brugia malayi Cathepsin L-like precursor 0.0035 0.1053 0.1981
Brugia malayi nuclear hormone receptor 0.0039 0.1381 0.2599
Onchocerca volvulus Protein ultraspiracle homolog 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Echinococcus granulosus nuclear receptor nhr 48 0.0039 0.1381 0.2599
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Onchocerca volvulus Cathepsin L homolog 0.0035 0.1053 0.1981
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0039 0.1381 0.2599
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1802 0.3391
Echinococcus granulosus Nuclear hormone receptor HR96 0.0039 0.1381 0.2599
Schistosoma mansoni thyroid hormone receptor 0.0083 0.5315 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0044 0.1802 0.3391
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0044 0.1802 0.3391
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0035 0.1053 0.1981
Schistosoma mansoni coup transcription factor 0.0083 0.5315 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0083 0.5315 1
Entamoeba histolytica cysteine proteinase, putative 0.0035 0.1053 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0039 0.1381 0.0771
Brugia malayi hypothetical protein 0.0044 0.1802 0.3391
Trypanosoma cruzi cysteine peptidase, putative 0.0135 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Brugia malayi tailless protein 0.0039 0.1381 0.2599
Onchocerca volvulus Cathepsin L homolog 0.0035 0.1053 0.1981
Schistosoma mansoni RAR-like nuclear receptor 0.0083 0.5315 1
Onchocerca volvulus 0.0039 0.1381 0.2599
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0083 0.5315 1
Brugia malayi Cathepsin L-like precursor 0.0035 0.1053 0.1981
Loa Loa (eye worm) cysteine protease 0.0035 0.1053 0.1981
Brugia malayi nuclear hormone receptor 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Schistosoma mansoni nuclear receptor 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0083 0.5315 1
Entamoeba histolytica cysteine proteinase, putative 0.0035 0.1053 1
Brugia malayi steroid hormone receptor 0.0083 0.5315 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor-like 1 0.0044 0.1802 0.3391
Echinococcus granulosus FTZ F1 alpha 0.0083 0.5315 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0083 0.5315 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0083 0.5315 1
Brugia malayi nuclear receptor RXR 0.0044 0.1802 0.3391
Onchocerca volvulus 0.0039 0.1381 0.2599
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0083 0.5315 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 43 % Binding affinity to DRAK2 (unknown origin) ATP site at 10 uM relative to control ChEMBL. 25178155

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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