Detailed information for compound 1238211

Basic information

Technical information
  • TDR Targets ID: 1238211
  • Name: 8-methyl-2-[2-[5-(4-methylphenyl)-3-thiophen- 2-yl-4,5-dihydropyrazol-1-yl]-2-oxoethyl]sulf anylpyrido[2,1-f][1,3,5]triazin-4-one
  • MW: 475.586 | Formula: C24H21N5O2S2
  • H donors: 0 H acceptors: 2 LogP: 3.92 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)C1CC(=NN1C(=O)CSc1nc(=O)n2c(n1)cc(cc2)C)c1cccs1
  • InChi: 1S/C24H21N5O2S2/c1-15-5-7-17(8-6-15)19-13-18(20-4-3-11-32-20)27-29(19)22(30)14-33-23-25-21-12-16(2)9-10-28(21)24(31)26-23/h3-12,19H,13-14H2,1-2H3
  • InChiKey: KVUCBTIITIZUFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 8-methyl-2-[2-[5-(4-methylphenyl)-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl]sulfanyl-pyrido[2,1-f][1,3,5]triazin-4-one
  • 8-methyl-2-[[2-[5-(4-methylphenyl)-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]-2-oxoethyl]thio]-4-pyrido[2,1-f][1,3,5]triazinone
  • 2-[[2-keto-2-[5-(4-methylphenyl)-3-(2-thienyl)-4,5-dihydropyrazol-1-yl]ethyl]thio]-8-methyl-pyrido[2,1-f][1,3,5]triazin-4-one
  • 8-methyl-2-[2-[5-(4-methylphenyl)-3-thiophen-2-yl-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl]sulfanyl-pyrido[2,1-f][1,3,5]triazin-4-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Babesia bovis cytidylyltransferase family protein Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 210 aa 23.8 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 20.5 %
Trypanosoma brucei variant surface glycoprotein (VSG, atypical), putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 171 aa 20.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Entamoeba histolytica NMN adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 247 aa 20.6 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 21.0 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0198 0.0463
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.04 0.0328
Treponema pallidum hypothetical protein 0.0345 0.3413 1
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0434 0.0363
Onchocerca volvulus 0.0281 0.2756 1
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 0.3413 1
Trichomonas vaginalis phosphofructokinase, putative 0.0129 0.1176 0.4109
Echinococcus granulosus 6 phosphofructokinase 0.0129 0.1176 0.5204
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0434 0.0363
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0074 0.0628
Schistosoma mansoni 6-phosphofructokinase 0.0129 0.1176 0.3245
Trichomonas vaginalis set domain proteins, putative 0.0281 0.2756 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.0517 0.209
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.04 0.096
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0198 0.0463
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 0.3413 1
Leishmania major ATP-dependent phosphofructokinase 0.0129 0.1176 1
Brugia malayi mbt repeat family protein 0.0058 0.0434 0.1546
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0198 0.0463
Loa Loa (eye worm) hypothetical protein 0.0066 0.0517 0.1902
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0345 0.3413 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0129 0.1176 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0034 0.019 0.055
Mycobacterium ulcerans 6-phosphofructokinase 0.0129 0.1176 0.3301
Brugia malayi 6-phosphofructokinase 0.0129 0.1176 0.4735
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0198 0.0463
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.04 0.14
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0035 0.0204 0.0131
Echinococcus granulosus histone lysine methyltransferase setb 0.0035 0.0204 0.0614
Brugia malayi mbt repeat family protein 0.0058 0.0434 0.1546
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.0517 0.1303
Plasmodium vivax SET domain protein, putative 0.0035 0.0204 0.0019
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0074 0.0628
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0129 0.1176 0.3042
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Echinococcus multilocularis 6 phosphofructokinase 0.0129 0.1176 0.111
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0204 0.0383
Loa Loa (eye worm) phosphofructokinase 0.0129 0.1176 0.4735
Brugia malayi Pre-SET motif family protein 0.0247 0.2402 1
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0434 0.106
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Trichomonas vaginalis phosphofructokinase, putative 0.0129 0.1176 0.4109
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0074 0.0628
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 0.3413 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0434 0.0901
Trichomonas vaginalis phosphofructokinase, putative 0.0129 0.1176 0.4109
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0074 0.0628
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0434 0.1699
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0035 0.0204 0.0131
Loa Loa (eye worm) hypothetical protein 0.0058 0.0434 0.1546
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0129 0.1176 0.3301
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0204 0.0383
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 0.3413 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0035 0.0204 1
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0434 0.106
Trypanosoma brucei unspecified product 0.0023 0.0074 0.0628
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.0517 0.0446
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.04 0.0328
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.04 0.096
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.2192 0.2134
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.04 0.1539
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0434 0.1546
Loa Loa (eye worm) 6-phosphofructokinase 0.0129 0.1176 0.4735
Entamoeba histolytica phosphofructokinase, putative 0.0129 0.1176 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0247 0.2402 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0434 0.1699
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.0198 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.04 0.1539
Entamoeba histolytica phosphofructokinase, putative 0.0129 0.1176 1
Loa Loa (eye worm) MBCTL1 0.0066 0.0517 0.1902
Loa Loa (eye worm) 6-phosphofructokinase 0.0129 0.1176 0.4735
Entamoeba histolytica phosphofructokinase, putative 0.0129 0.1176 1
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0035 0.0198 0.1126
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.0517 0.1902
Onchocerca volvulus 0.0058 0.0434 0.0901
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0198 0.0463
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.0198 0.5
Schistosoma mansoni hypothetical protein 0.035 0.347 1
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.0517 0.209
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.04 0.096
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0035 0.0204 0.0383
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0129 0.1176 1
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0035 0.0198 0.0463
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0434 0.106
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.0517 0.0446
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0035 0.0204 0.0383
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Schistosoma mansoni 6-phosphofructokinase 0.0129 0.1176 0.3245
Trichomonas vaginalis phosphofructokinase, putative 0.0129 0.1176 0.4109
Brugia malayi phosphofructokinase 0.0129 0.1176 0.4735
Loa Loa (eye worm) hypothetical protein 0.0035 0.0204 0.0559
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0035 0.0198 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.04 0.14
Brugia malayi 6-phosphofructokinase 0.0129 0.1176 0.4735
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.0198 0.0463
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.2192 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0074 0.0628
Brugia malayi Pre-SET motif family protein 0.0035 0.0204 0.0559

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 5.52 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 25.4 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits from NadD in a Colorimetric assay - Set 2. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (binding) > 49.751 um PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay to identify inhibitors of Hepatitis C Virus (HCV) core protein dimerization. (Class of assay: confirmatory) [Related pubchem assays: 2152 (Confirmation screen (HCV dimerization inhibitors).), 1899 (Primary screen (HCV dimerization inhibitors).), 1911 (Summary AID.)] ChEMBL. No reference
Potency (functional) 7.3048 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 8.2753 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) 13.1154 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 112.2018 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
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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