Detailed information for compound 1267449

Basic information

Technical information
  • TDR Targets ID: 1267449
  • Name: 5-[3,4-dihydro-1H-isoquinolin-2-yl-(3,4,5-tri methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[ 2,3-e][1,2,4]triazol-6-ol
  • MW: 466.553 | Formula: C24H26N4O4S
  • H donors: 1 H acceptors: 3 LogP: 4.24 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(c1sc2n(c1O)nc(n2)C)N1CCc2c(C1)cccc2
  • InChi: 1S/C24H26N4O4S/c1-14-25-24-28(26-14)23(29)22(33-24)20(27-10-9-15-7-5-6-8-16(15)13-27)17-11-18(30-2)21(32-4)19(12-17)31-3/h5-8,11-12,20,29H,9-10,13H2,1-4H3
  • InChiKey: GQNFXFBJSJGNCY-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[3,4-dihydro-1H-isoquinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-thiazolo[2,3-e][1,2,4]triazol-6-ol
  • 5-[3,4-dihydro-1H-isoquinolin-2-yl-(3,4,5-trimethoxyphenyl)methyl]-2-methyl-6-thiazolo[2,3-e][1,2,4]triazolol
  • MLS000101796
  • SMR000017266

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461

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 multilocularis hepatocyte nuclear factor 4 alpha 0.0247 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0247 1 1
Plasmodium vivax phosphoglycerate kinase, putative 0.0188 0.7299 1
Chlamydia trachomatis phosphoglycerate kinase 0.0188 0.7299 0.5
Schistosoma mansoni hypothetical protein 0.0187 0.7262 0.6479
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Toxoplasma gondii phosphoglycerate kinase PGKI 0.0188 0.7299 1
Wolbachia endosymbiont of Brugia malayi phosphoglycerate kinase 0.0188 0.7299 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0247 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0247 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0247 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0247 1 1
Brugia malayi Nuclear hormone receptor E75 0.0116 0.4047 0.4047
Brugia malayi nuclear hormone receptor 0.0116 0.4047 0.4047
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Brugia malayi Nuclear hormone receptor-like 1 0.0247 1 1
Trypanosoma brucei phosphoglycerate kinase 0.0188 0.7299 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0247 1 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0069 0.1876 0.257
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Brugia malayi hypothetical protein 0.013 0.4684 0.4684
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0069 0.1876 0.257
Brugia malayi nuclear receptor RXR 0.013 0.4684 0.4684
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0188 0.7299 0.5
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0116 0.4047 0.2344
Brugia malayi Nuclear hormone receptor-like 1 0.013 0.4684 0.4684
Echinococcus granulosus Nuclear hormone receptor HR96 0.0116 0.4047 0.2344
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.2224 0.2224
Schistosoma mansoni phosphoglycerate kinase 0.0188 0.7299 0.6527
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0247 1 1
Giardia lamblia Phosphoglycerate kinase 0.0188 0.7299 0.5
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Brugia malayi Nuclear hormone receptor E75 0.0116 0.4047 0.4047
Schistosoma mansoni nuclear hormone receptor 0.0116 0.4047 0.2344
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0247 1 1
Mycobacterium tuberculosis Probable phosphoglycerate kinase Pgk 0.0188 0.7299 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.4684 0.4684
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0188 0.7299 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0116 0.4047 0.4047
Brugia malayi TAR-binding protein 0.0076 0.2224 0.2224
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Onchocerca volvulus 0.0247 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0247 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0247 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0247 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0247 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0247 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0116 0.4047 0.4047
Brugia malayi conserved hypotetical protein 0.0116 0.4047 0.4047
Leishmania major phosphoglycerate kinase B, cytosolic 0.0188 0.7299 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0247 1 1
Brugia malayi orphan nuclear receptor NR2E1 0.0116 0.4047 0.4047
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0247 1 1
Loa Loa (eye worm) DR-78 0.0116 0.4047 0.4047
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0247 1 1
Brugia malayi Phosphoglycerate kinase 0.0069 0.1876 0.1876
Echinococcus multilocularis geminin 0.0187 0.7262 0.6479
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Brugia malayi ecdysone receptor 0.0116 0.4047 0.4047
Echinococcus granulosus phosphoglycerate kinase 1 0.0188 0.7299 0.6527
Leishmania major phosphoglycerate kinase C, glycosomal 0.0188 0.7299 1
Brugia malayi nuclear receptor NHR-67 0.0116 0.4047 0.4047
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0247 1 1
Schistosoma mansoni thyroid hormone receptor 0.0247 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0247 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0116 0.4047 0.2344
Loa Loa (eye worm) hypothetical protein 0.013 0.4684 0.4684
Brugia malayi hypothetical protein 0.0116 0.4047 0.4047
Toxoplasma gondii phosphoglycerate kinase PGKII 0.0188 0.7299 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0247 1 1
Schistosoma mansoni nuclear receptor nhr-48 0.0116 0.4047 0.2344
Schistosoma mansoni nuclear receptor 0.0116 0.4047 0.2344
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0247 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0247 1 1
Brugia malayi nuclear receptor NHR-88 0.0247 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0247 1 1
Brugia malayi steroid hormone receptor 0.0247 1 1
Treponema pallidum phosphoglycerate kinase 0.0188 0.7299 0.5
Schistosoma mansoni phosphoglycerate kinase 0.0188 0.7299 0.6527
Loa Loa (eye worm) hypothetical protein 0.0188 0.7299 0.7299
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0247 1 1
Trypanosoma cruzi 3-phosphoglycerate kinase, glycosomal 0.0069 0.1876 0.257
Schistosoma mansoni hypothetical protein 0.0187 0.7262 0.6479
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.013 0.4684 0.3164
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0069 0.1876 0.257
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.013 0.4684 0.4684
Loa Loa (eye worm) nuclear receptor NHR-67 0.0116 0.4047 0.4047
Brugia malayi RNA binding protein 0.0076 0.2224 0.2224
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.013 0.4684 0.3164
Schistosoma mansoni zinc finger protein 0.0116 0.4047 0.2344
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0116 0.4047 0.2344
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0116 0.4047 0.2344
Echinococcus multilocularis phosphoglycerate kinase 1 0.0188 0.7299 0.6527
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0247 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0247 1 1
Leishmania major PAS-domain containing phosphoglycerate kinase, putative 0.0069 0.1876 0.257
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0247 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0116 0.4047 0.2344
Brugia malayi hypothetical protein 0.0116 0.4047 0.4047
Loa Loa (eye worm) hypothetical protein 0.013 0.4684 0.4684
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0247 1 1
Schistosoma mansoni nuclear receptor 0.0116 0.4047 0.2344
Echinococcus granulosus Nuclear hormone receptor HR96 0.0116 0.4047 0.2344
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.013 0.4684 0.4684
Brugia malayi Nuclear hormone receptor-like 1 0.013 0.4684 0.4684
Echinococcus multilocularis nuclear receptor nhr 48 0.0116 0.4047 0.2344
Brugia malayi nuclear hormone receptor family member odr-7 0.0116 0.4047 0.4047
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0247 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0247 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0247 1 1
Brugia malayi tailless protein 0.0116 0.4047 0.4047
Schistosoma mansoni thyroid hormone receptor 0.0247 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0247 1 1
Schistosoma mansoni coup transcription factor 0.0247 1 1
Entamoeba histolytica phosphoglycerate kinase, putative 0.0188 0.7299 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.013 0.4684 0.4684
Echinococcus granulosus thyroid hormone receptor alpha 0.0116 0.4047 0.2344
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0247 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0247 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0116 0.4047 0.2344
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0247 1 1
Trypanosoma cruzi phosphoglycerate kinase, putative 0.0188 0.7299 1
Mycobacterium leprae Probable phosphoglycerate kinase Pgk 0.0188 0.7299 0.5
Brugia malayi Phosphoglycerate kinase 0.0188 0.7299 0.7299
Brugia malayi hypothetical protein 0.013 0.4684 0.4684
Echinococcus granulosus geminin 0.0187 0.7262 0.6479
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0116 0.4047 0.2344
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Brugia malayi nuclear receptor RXR 0.0116 0.4047 0.4047
Schistosoma mansoni steroid hormone receptor ad4bp 0.0247 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.013 0.4684 0.3164
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Schistosoma mansoni nuclear hormone receptor 0.0247 1 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Brugia malayi Steroid receptor seven-up type 2 0.0247 1 1
Echinococcus granulosus FTZ F1 alpha 0.0247 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0247 1 1
Trichomonas vaginalis phosphoglycerate kinase, putative 0.0188 0.7299 0.5
Plasmodium falciparum phosphoglycerate kinase 0.0188 0.7299 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0247 1 1
Mycobacterium ulcerans phosphoglycerate kinase 0.0188 0.7299 0.5
Brugia malayi nuclear hormone receptor 0.0247 1 1
Echinococcus granulosus nuclear receptor nhr 48 0.0116 0.4047 0.2344
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0116 0.4047 0.4047
Schistosoma mansoni nuclear hormone receptor 0.0116 0.4047 0.2344
Loa Loa (eye worm) hypothetical protein 0.0116 0.4047 0.4047
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0116 0.4047 0.2344
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0247 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0247 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.2224 0.2224
Trypanosoma cruzi PAS-domain containing phosphoglycerate kinase, putative 0.0069 0.1876 0.257
Loa Loa (eye worm) hypothetical protein 0.0247 1 1
Brugia malayi nuclear receptor NHR-88 0.0116 0.4047 0.4047
Trypanosoma brucei phosphoglycerate kinase, putative 0.0069 0.1876 0.257
Onchocerca volvulus Bile acid receptor homolog 0.0247 1 1
Trypanosoma brucei phosphoglycerate kinase 0.0188 0.7299 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.013 0.4684 0.3164
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0247 1 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.2224 0.2224
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0116 0.4047 0.2344
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0247 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.2224 0.2224
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0247 1 1
Trypanosoma brucei phosphoglycerate kinase 0.0069 0.1876 0.257
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0116 0.4047 0.4047

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.8584 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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