Detailed information for compound 931504

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.491 | Formula: C21H23N3O3S
  • H donors: 1 H acceptors: 3 LogP: 4.75 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1cnc2c(c1)c(ns2)NC(=O)C1CCCCC1
  • InChi: 1S/C21H23N3O3S/c1-26-17-9-8-14(11-18(17)27-2)15-10-16-19(24-28-21(16)22-12-15)23-20(25)13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H,23,24,25)
  • InChiKey: AYOYQYCMTQUYJP-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens serine/threonine kinase 17b Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei protein lipid droplet kinase (LDK) serine/threonine kinase 17b 372 aa 342 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi tailless protein 0.0039 0.1381 0.2599
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0083 0.5315 1
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
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0044 0.1802 0.3391
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
Schistosoma mansoni zinc finger protein 0.0039 0.1381 0.2599
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0083 0.5315 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0035 0.1053 0.1981
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0035 0.1053 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0083 0.5315 1
Trypanosoma cruzi cysteine peptidase, putative 0.0135 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi hypothetical protein 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Schistosoma mansoni retinoic acid receptor RXR 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor E75 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0083 0.5315 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Schistosoma mansoni nuclear hormone receptor 0.0039 0.1381 0.2599
Brugia malayi hypothetical protein 0.0044 0.1802 0.3391
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi hypothetical protein 0.0044 0.1802 0.3391
Loa Loa (eye worm) hypothetical protein 0.0044 0.1802 0.3391
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0083 0.5315 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0083 0.5315 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0035 0.1053 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Echinococcus multilocularis nuclear receptor nhr 48 0.0039 0.1381 0.0771
Schistosoma mansoni nuclear hormone receptor 0.0039 0.1381 0.2599
Onchocerca volvulus 0.0035 0.1053 0.1981
Echinococcus multilocularis FTZ F1 alpha 0.0083 0.5315 1
Onchocerca volvulus Cathepsin F homolog 0.0035 0.1053 0.1981
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Onchocerca volvulus 0.0035 0.1053 0.1981
Brugia malayi Cathepsin L-like precursor 0.0035 0.1053 0.1981
Brugia malayi Cathepsin L-like precursor 0.0035 0.1053 0.1981
Onchocerca volvulus 0.0035 0.1053 0.1981
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0083 0.5315 1
Onchocerca volvulus Bile acid receptor homolog 0.0083 0.5315 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 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
Brugia malayi orphan nuclear receptor NR2E1 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Schistosoma mansoni RAR-like nuclear receptor 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) DR-78 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 0.0083 0.5315 1
Leishmania major cathepsin L-like protease 0.0135 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0123 0.8947 0.8824
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0039 0.1381 0.2599
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0039 0.1381 0.0771
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0083 0.5315 1
Entamoeba histolytica cysteine proteinase, putative 0.0035 0.1053 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0083 0.5315 1
Brugia malayi nuclear receptor NHR-67 0.0039 0.1381 0.2599
Brugia malayi conserved hypotetical protein 0.0039 0.1381 0.2599
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0039 0.1381 0.2599
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0083 0.5315 1
Brugia malayi nuclear receptor NHR-88 0.0083 0.5315 1
Schistosoma mansoni cathepsin F (C01 family) 0.0035 0.1053 0.1981
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0083 0.5315 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0039 0.1381 0.2599
Onchocerca volvulus 0.0035 0.1053 0.1981
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
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0039 0.1381 0.0771
Brugia malayi Steroid receptor seven-up type 2 0.0083 0.5315 1
Brugia malayi Cathepsin L-like precursor 0.0035 0.1053 0.1981
Brugia malayi nuclear hormone receptor 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0083 0.5315 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0035 0.1053 0.5
Schistosoma mansoni thyroid hormone receptor 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor-like 1 0.0044 0.1802 0.3391
Onchocerca volvulus 0.0035 0.1053 0.1981
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Leishmania major cathepsin L-like protease 0.0135 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 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 0.0083 0.5315 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0106 0.7404 0.7098
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0039 0.1381 0.2599
Onchocerca volvulus 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0083 0.5315 1
Loa Loa (eye worm) fibroinase 0.0035 0.1053 0.1981
Onchocerca volvulus 0.0039 0.1381 0.2599
Brugia malayi nuclear hormone receptor 0.0039 0.1381 0.2599
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0035 0.1053 0.1981
Brugia malayi hypothetical protein 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0083 0.5315 1
Onchocerca volvulus 0.0035 0.1053 0.1981
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0083 0.5315 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
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0083 0.5315 1
Plasmodium vivax vivapain-2 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 0.0035 0.1053 0.1981
Echinococcus multilocularis ecdysone induced protein 78C 0.0083 0.5315 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0044 0.1802 0.1759
Plasmodium vivax vivapain-2 0.0035 0.1053 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0083 0.5315 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0039 0.1381 0.2599
Brugia malayi nuclear receptor RXR 0.0039 0.1381 0.2599
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
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0044 0.1802 0.3391
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0083 0.5315 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Loa Loa (eye worm) ctsf protein 0.0035 0.1053 0.1981
Brugia malayi ecdysteroid receptor 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
Brugia malayi nuclear receptor NHR-88 0.0039 0.1381 0.2599
Echinococcus granulosus FTZ F1 alpha 0.0083 0.5315 1
Schistosoma mansoni thyroid hormone receptor 0.0083 0.5315 1
Trypanosoma cruzi cysteine peptidase, putative 0.0135 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0083 0.5315 1
Echinococcus granulosus cathepsin l1 0.0035 0.1053 0.1981
Schistosoma mansoni steroid hormone receptor ad4bp 0.0083 0.5315 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0083 0.5315 1
Trypanosoma cruzi cysteine peptidase, putative 0.0135 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0035 0.1053 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0083 0.5315 1
Brugia malayi steroid hormone receptor 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Schistosoma mansoni nuclear receptor nhr-48 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Brugia malayi ecdysone receptor 0.0039 0.1381 0.2599
Schistosoma mansoni nuclear receptor 0.0039 0.1381 0.2599
Entamoeba histolytica cysteine protease, putative 0.0035 0.1053 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0083 0.5315 1
Schistosoma mansoni cathepsin F (C01 family) 0.0035 0.1053 0.1981
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0035 0.1053 0.1981
Loa Loa (eye worm) hypothetical protein 0.0083 0.5315 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0039 0.1381 0.0771
Brugia malayi Papain family cysteine protease containing protein 0.0035 0.1053 0.1981
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0083 0.5315 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0083 0.5315 1
Onchocerca volvulus 0.0035 0.1053 0.1981
Echinococcus granulosus Nuclear hormone receptor HR96 0.0039 0.1381 0.2599
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0035 0.1053 1
Schistosoma mansoni nuclear receptor 0.0039 0.1381 0.2599
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0039 0.1381 0.2599
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1802 0.3391
Trypanosoma cruzi cruzipain precursor, putative 0.0135 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 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 nuclear receptor protein 0.0083 0.5315 1
Echinococcus granulosus cathepsin l cysteine peptidase 0.0035 0.1053 0.1981
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
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0135 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0083 0.5315 1
Loa Loa (eye worm) steroid hormone receptor 0.0083 0.5315 1
Loa Loa (eye worm) hypothetical protein 0.0044 0.1802 0.3391
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0083 0.5315 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0083 0.5315 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0083 0.5315 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0083 0.5315 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0044 0.1802 0.3391
Brugia malayi nuclear receptor RXR 0.0044 0.1802 0.3391
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor E75 0.0039 0.1381 0.2599
Echinococcus granulosus ecdysone induced protein 78C 0.0083 0.5315 1
Onchocerca volvulus Cathepsin L homolog 0.0035 0.1053 0.1981
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0035 0.1053 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0083 0.5315 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0083 0.5315 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0039 0.1381 0.2599
Schistosoma mansoni coup transcription factor 0.0083 0.5315 1
Loa Loa (eye worm) nuclear hormone receptor 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 0.0044 0.1802 0.3391
Toxoplasma gondii cathepsin CPL 0.0035 0.1053 0.5
Loa Loa (eye worm) hypothetical protein 0.0039 0.1381 0.2599
Brugia malayi Nuclear hormone receptor-like 1 0.0083 0.5315 1
Onchocerca volvulus Cathepsin L homolog 0.0035 0.1053 0.1981
Echinococcus multilocularis thyroid hormone receptor alpha 0.0083 0.5315 1
Loa Loa (eye worm) cysteine protease 0.0035 0.1053 0.1981
Loa Loa (eye worm) hypothetical protein 0.0044 0.1802 0.3391
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 Cathepsin L-like precursor 0.0035 0.1053 0.1981
Onchocerca volvulus 0.0083 0.5315 1
Entamoeba histolytica cysteine proteinase, putative 0.0035 0.1053 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0044 0.1802 0.3391
Brugia malayi nuclear hormone receptor family member nhr-6 0.0039 0.1381 0.2599
Echinococcus granulosus nuclear receptor nhr 48 0.0039 0.1381 0.2599

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 5.9 % Binding affinity to DRAK2 (unknown origin) ATP site at 10 uM relative to control ChEMBL. 25178155
Kd (binding) = 1.6 uM Binding affinity to DRAK2 (unknown origin) ATP site 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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