Detailed information for compound 1409260

Basic information

Technical information
  • TDR Targets ID: 1409260
  • Name: 1-(2,3-dihydroindol-1-yl)-2-[[5,6-di(phenyl)- 1,2,4-triazin-3-yl]sulfanyl]propan-1-one
  • MW: 438.544 | Formula: C26H22N4OS
  • H donors: 0 H acceptors: 4 LogP: 4.89 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C(=O)N1CCc2c1cccc2)Sc1nnc(c(n1)c1ccccc1)c1ccccc1
  • InChi: 1S/C26H22N4OS/c1-18(25(31)30-17-16-19-10-8-9-15-22(19)30)32-26-27-23(20-11-4-2-5-12-20)24(28-29-26)21-13-6-3-7-14-21/h2-15,18H,16-17H2,1H3
  • InChiKey: GLCZABYFEMMPFG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[[5,6-di(phenyl)-1,2,4-triazin-3-yl]sulfanyl]-1-indolin-1-yl-propan-1-one
  • 2-[[5,6-di(phenyl)-1,2,4-triazin-3-yl]thio]-1-(1-indolinyl)propan-1-one
  • 2-[[5,6-di(phenyl)-1,2,4-triazin-3-yl]thio]-1-indolin-1-yl-propan-1-one
  • Oprea1_155422
  • MLS000417961
  • SMR000264739
  • T5334670

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 44.4 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
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 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis alpha mannosidase 2 0.0217 0.3758 0.3758
Brugia malayi ER degradation-enhancing alpha-mannosidase-like, putative 0.0021 0.0166 0.0441
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0093 0.1483 0.3946
Brugia malayi Glycosyl hydrolases family 38 protein 0.0146 0.2446 0.6509
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1119 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1119 0.2977
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0154 0.2599 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1119 0.2977
Brugia malayi lysosomal alpha-mannosidase 0.0146 0.2446 0.6509
Schistosoma mansoni mannosyl-oligosaccharide alpha-12-mannosidase 0.0154 0.2599 0.6916
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0146 0.2446 0.6509
Loa Loa (eye worm) hypothetical protein 0.0053 0.074 0.1969
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0154 0.2599 1
Echinococcus multilocularis endoplasmic reticulum mannosyl oligosaccharide 0.0154 0.2599 0.2599
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1119 0.5
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0154 0.2599 1
Echinococcus multilocularis transfer RNA-Trp 0.0154 0.2599 0.2599
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.0021 0.0166 0.0166
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0154 0.2599 1
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0146 0.2446 1
Onchocerca volvulus 0.0146 0.2446 1
Brugia malayi Alpha-mannosidase C1orf22 0.0021 0.0166 0.0441
Loa Loa (eye worm) hypothetical protein 0.0124 0.2052 0.546
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0053 0.074 0.2359
Echinococcus multilocularis lysosomal alpha mannosidase 0.0146 0.2446 0.2446
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.1483 0.3946
Loa Loa (eye worm) hypothetical protein 0.0021 0.0166 0.0441
Loa Loa (eye worm) hypothetical protein 0.0154 0.2599 0.6916
Schistosoma mansoni mannosyl-oligosaccharidealpha-12-mannosidase-r el ated 0.0021 0.0166 0.0441
Trypanosoma brucei lysosomal alpha-mannosidase precursor, putative 0.0102 0.1644 0.6484
Echinococcus granulosus lysosomal alpha mannosidase 0.0146 0.2446 0.2446
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.0021 0.0166 0.0166
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0154 0.2599 1
Brugia malayi Mannosyl-oligosaccharide alpha-1,2-mannosidase isoform 1 0.0154 0.2599 0.6916
Onchocerca volvulus 0.0146 0.2446 1
Trichomonas vaginalis conserved hypothetical protein 0.0053 0.074 0.2359
Echinococcus multilocularis er degradation enhancing alpha mannosidase er degradation enhancer mannosidase alpha 0.0021 0.0166 0.0166
Trichomonas vaginalis alpha-mannosidase, putative 0.0146 0.2446 0.9371
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1119 0.1119
Loa Loa (eye worm) hypothetical protein 0.0021 0.0166 0.0441
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0154 0.2599 1
Brugia malayi Glycosyl hydrolase family 47 protein 0.0021 0.0166 0.0441
Schistosoma mansoni mannosyl-oligosaccharidealpha-12-mannosidase-r el ated 0.0021 0.0166 0.0441
Echinococcus multilocularis er degradation enhancing alpha mannosidase 0.0021 0.0166 0.0166
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1119 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.3758 1
Echinococcus granulosus alpha mannosidase 2 0.0115 0.189 0.189
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0154 0.2599 1
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Loa Loa (eye worm) mannosidase 0.0154 0.2599 0.6916
Echinococcus granulosus endoplasmic reticulum mannosyl oligosaccharide 0.0154 0.2599 0.2599
Brugia malayi MH2 domain containing protein 0.0144 0.2416 0.6429
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0154 0.2599 1
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0154 0.2599 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1119 0.1119
Mycobacterium ulcerans alpha-mannosidase 0.0146 0.2446 1
Schistosoma mansoni er degradation-enhancing alpha-mannosidase-like 0.0021 0.0166 0.0441
Loa Loa (eye worm) hypothetical protein 0.0146 0.2446 0.6509
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0146 0.2446 1
Brugia malayi Alpha-mannosidase C1orf22 0.0021 0.0166 0.0441
Schistosoma mansoni mannosidase alpha class 2a 0.0217 0.3758 1
Echinococcus multilocularis er degradation enhancing alpha mannosidase er degradation enhancer mannosidase alpha 0.0021 0.0166 0.0166
Trypanosoma cruzi lysosomal alpha-mannosidase precursor, putative 0.0146 0.2446 1
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Loa Loa (eye worm) glycosyl hydrolase family 38 protein 0.0146 0.2446 0.6509
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0154 0.2599 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0166 0.0441
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0154 0.2599 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0166 0.0441
Loa Loa (eye worm) hypothetical protein 0.0053 0.074 0.1969
Loa Loa (eye worm) hypothetical protein 0.0093 0.1483 0.3946
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2416 0.6429
Echinococcus multilocularis ER degradation enhancer, mannosidase alpha 0.0021 0.0166 0.0166
Schistosoma mansoni lysosomal alpha-mannosidase (mannosidase alpha class 2b member 1) 0.0146 0.2446 0.6509
Brugia malayi Alpha-mannosidase C1orf22 0.0021 0.0166 0.0441
Loa Loa (eye worm) hypothetical protein 0.0021 0.0166 0.0441
Loa Loa (eye worm) hypothetical protein 0.0154 0.2599 0.6916
Brugia malayi Alpha-mannosidase C1orf22 0.0021 0.0166 0.0441
Echinococcus granulosus mannosyl oligosaccharide 12 alpha mannosidase 0.0154 0.2599 0.2599
Echinococcus granulosus er degradation enhancer mannosidase alpha 0.0021 0.0166 0.0166
Echinococcus multilocularis mannosyl oligosaccharide 1,2 alpha mannosidase 0.0154 0.2599 0.2599
Trichomonas vaginalis endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase, putative 0.0154 0.2599 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.221 0.5881
Trichomonas vaginalis mannosyl-oligosaccharide alpha-1,2-mannosidase, putative 0.0154 0.2599 1
Brugia malayi Glycosyl hydrolases family 38 protein 0.0217 0.3758 1
Trichomonas vaginalis conserved hypothetical protein 0.0154 0.2599 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2416 0.6429
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0044 0.0578 0.1695
Echinococcus granulosus alpha mannosidase 2 0.0124 0.2052 0.2052
Brugia malayi Glycosyl hydrolases family 38 protein 0.0146 0.2446 0.6509
Trichomonas vaginalis alpha-mannosidase 2c1, putative 0.0146 0.2446 0.9371
Echinococcus granulosus er degradation enhancing alpha mannosidase 0.0021 0.0166 0.0166

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.2387 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 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) 7.0795 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 7.3753 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) 7.9433 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 17.7828 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 (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 25.1189 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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