Detailed information for compound 1296412

Basic information

Technical information
  • TDR Targets ID: 1296412
  • Name: propyl 3-[[2-[(5-methyl-[1,2,4]triazolo[4,5-a ]quinolin-1-yl)sulfanyl]acetyl]amino]benzoate
  • MW: 434.511 | Formula: C23H22N4O3S
  • H donors: 1 H acceptors: 4 LogP: 5.37 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCOC(=O)c1cccc(c1)NC(=O)CSc1nnc2n1c1ccccc1c(c2)C
  • InChi: 1S/C23H22N4O3S/c1-3-11-30-22(29)16-7-6-8-17(13-16)24-21(28)14-31-23-26-25-20-12-15(2)18-9-4-5-10-19(18)27(20)23/h4-10,12-13H,3,11,14H2,1-2H3,(H,24,28)
  • InChiKey: IGVTZFBKESQNHH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)thio]-1-oxoethyl]amino]benzoic acid propyl ester
  • 3-[[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)thio]acetyl]amino]benzoic acid propyl ester
  • propyl 3-[2-[(5-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanoylamino]benzoate
  • D308-0018
  • NCGC00118285-01
  • ST5403247

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0266 0.0266
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0266 0.0266
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0059 0.186 0.485
Schistosoma mansoni flap endonuclease-1 0.0023 0.0299 0.0403
Brugia malayi MH2 domain containing protein 0.0017 0.0022 0.0022
Loa Loa (eye worm) hypothetical protein 0.0022 0.0266 0.0245
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0266 0.0266
Schistosoma mansoni thyroid hormone receptor 0.0174 0.6898 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0266 0.0245
Loa Loa (eye worm) hypothetical protein 0.0022 0.0266 0.0245
Echinococcus granulosus mitogen activated protein kinase 0.0059 0.186 0.2867
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3745 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.3571 0.3557
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0266 0.0355
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0022 0.0266 0.0381
Schistosoma mansoni ap endonuclease 0.0018 0.0085 0.0092
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.186 0.485
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0266 0.0245
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0266 0.0245
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3745 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0266 0.0266
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0266 0.0266
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0266 0.0245
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0266 0.0381
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0266 0.0266
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0266 0.0355
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0266 0.0266
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.125 0.1786
Schistosoma mansoni hypothetical protein 0.0031 0.0646 0.0908
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.125 0.1916
Loa Loa (eye worm) hypothetical protein 0.0031 0.0646 0.0626
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0026 0.0406 0.0877
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.3745 1
Brugia malayi Smad1 0.0017 0.0022 0.0022
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0388 0.1711
Schistosoma mansoni ap endonuclease 0.0018 0.0085 0.0092
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0266 0.0355
Schistosoma mansoni hypothetical protein 0.0067 0.2217 0.3193
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0085 0.0092
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0059 0.186 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0102 0.3745 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0085 0.0063
Loa Loa (eye worm) hypothetical protein 0.0022 0.0266 0.0245
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0266 0.0266
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0085 0.0085
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0388 0.083
Loa Loa (eye worm) flap endonuclease-1 0.0026 0.0406 0.0385
Giardia lamblia Kinase, CMGC MAPK 0.0059 0.186 0.485
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.125 0.1786
Echinococcus multilocularis thyroid hormone receptor alpha 0.0174 0.6898 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0266 0.0355
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0085 0.0098
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0266 0.0381
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0085 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.125 0.1786
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0266 0.0266
Loa Loa (eye worm) hypothetical protein 0.0022 0.0266 0.0245
Schistosoma mansoni hypothetical protein 0.0164 0.6433 0.9324
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3745 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.2217 0.2217
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.3571 0.3571
Schistosoma mansoni serine/threonine protein kinase 0.0102 0.3745 0.5415
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0059 0.186 0.485
Echinococcus multilocularis FTZ F1 alpha 0.0022 0.0266 0.0355
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0266 0.0355
Schistosoma mansoni hypothetical protein 0.0031 0.0646 0.0908
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0646 0.0646
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.125 0.1786
Schistosoma mansoni hypothetical protein 0.0031 0.0646 0.0908
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.1508 0.3889
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0266 0.0355
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0022 0.0266 0.0355
Brugia malayi ecdysteroid receptor 0.0022 0.0266 0.0266
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0266 0.0355
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0022 0.0266 0.0266
Trypanosoma cruzi polo-like protein kinase, putative 0.0102 0.3745 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0388 0.9459
Brugia malayi nuclear receptor NHR-88 0.0022 0.0266 0.0266
Trichomonas vaginalis flap endonuclease-1, putative 0.0026 0.0406 0.0877
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0266 0.0245
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0266 0.0355
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0266 0.0266
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.3571 0.3571
Trypanosoma brucei polo-like protein kinase 0.0102 0.3745 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0266 0.0381
Onchocerca volvulus Serine\/threonine kinase homolog 0.0102 0.3745 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0102 0.3745 0.5807
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3745 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0388 0.9459
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0266 0.0355
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0646 0.0646
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0266 0.0381
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3745 1
Echinococcus multilocularis mitogen activated protein kinase 3 0.0059 0.186 0.2673
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.186 0.485
Schistosoma mansoni hypothetical protein 0.0164 0.6433 0.9324
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0646 0.0908
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0026 0.0406 0.1808
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0266 0.0355
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0646 0.0974
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0266 0.0355
Brugia malayi MAP kinase sur-1 0.0059 0.186 0.186
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0266 0.0245
Loa Loa (eye worm) hypothetical protein 0.0067 0.2217 0.22
Giardia lamblia Flap structure-specific endonuclease 0.0026 0.0406 0.0877
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0388 0.9459
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0026 0.0406 0.0877
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0266 0.0381
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0059 0.186 0.1842
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0085 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.186 0.485
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0388 0.083
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0266 0.0245
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0085 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0646 0.0908
Brugia malayi hypothetical protein 0.0025 0.0388 0.0388
Loa Loa (eye worm) hypothetical protein 0.0022 0.0266 0.0245
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0022 0.0266 0.0355
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0266 0.0245
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0266 0.0266
Echinococcus granulosus flap endonuclease 1 0.0026 0.0406 0.0599
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0266 0.0266
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.125 0.1786
Brugia malayi nuclear hormone receptor 0.0022 0.0266 0.0266
Schistosoma mansoni coup transcription factor 0.0022 0.0266 0.0355
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0266 0.0355
Loa Loa (eye worm) hypothetical protein 0.0098 0.3571 0.3557
Brugia malayi Flap endonuclease-1 0.0026 0.0406 0.0406
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.5924 0.8583
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0059 0.186 0.485
Brugia malayi MH1 domain containing protein 0.0017 0.0022 0.0022
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0266 0.0355
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.186 0.485
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.125 0.125
Loa Loa (eye worm) hypothetical protein 0.0025 0.0388 0.0367
Plasmodium falciparum flap endonuclease 1 0.0026 0.0406 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0646 0.0974
Echinococcus multilocularis mitogen activated protein kinase 0.0059 0.186 0.2673
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.125 0.1231
Entamoeba histolytica Flap nuclease, putative 0.0026 0.0406 0.0877
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0026 0.0406 0.0877
Schistosoma mansoni hypothetical protein 0.0152 0.5924 0.8583
Echinococcus granulosus geminin 0.0164 0.6433 1
Schistosoma mansoni serine/threonine protein kinase 0.0059 0.186 0.2673
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0388 0.083
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3745 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0646 0.0626
Loa Loa (eye worm) hypothetical protein 0.0022 0.0266 0.0245
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0266 0.0381
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0102 0.3745 0.5415
Loa Loa (eye worm) hypothetical protein 0.0022 0.0266 0.0245
Echinococcus multilocularis GPCR, family 2 0.0031 0.0646 0.0908
Trypanosoma brucei protein kinase, putative 0.0059 0.186 0.485
Trichomonas vaginalis CAMK family protein kinase 0.0051 0.1508 0.3889
Echinococcus granulosus GPCR family 2 0.0031 0.0646 0.0974
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.5924 0.9206
Brugia malayi MH2 domain containing protein 0.0017 0.0022 0.0022
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0266 0.0266
Giardia lamblia Kinase, PLK 0.0102 0.3745 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0102 0.3745 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0266 0.0381
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0059 0.186 0.485
Loa Loa (eye worm) hypothetical protein 0.0022 0.0266 0.0245
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.186 0.485
Brugia malayi MH1 domain containing protein 0.0017 0.0022 0.0022
Echinococcus granulosus FTZ F1 alpha 0.0022 0.0266 0.0381
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0059 0.186 0.485
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.125 0.1916
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0266 0.0355
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0266 0.0266
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0085 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0102 0.3745 1
Leishmania major hypothetical protein, conserved 0.0025 0.0388 0.083
Brugia malayi steroid hormone receptor 0.0022 0.0266 0.0266
Brugia malayi serine/threonine-protein kinase plk-2 0.0102 0.3745 0.3745
Schistosoma mansoni hypothetical protein 0.0031 0.0646 0.0908
Echinococcus multilocularis flap endonuclease 1 0.0026 0.0406 0.0558
Echinococcus granulosus mitogen activated protein kinase 3 0.0059 0.186 0.2867
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0102 0.3745 0.3731
Echinococcus multilocularis geminin 0.0164 0.6433 0.9324
Schistosoma mansoni thyroid hormone receptor 0.0174 0.6898 1
Schistosoma mansoni kinase 0.0052 0.1567 0.2247
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0266 0.0266
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0059 0.186 0.485
Plasmodium vivax flap endonuclease 1, putative 0.0026 0.0406 1
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0266 0.0355

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference

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

No literature references available for this target.

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