Detailed information for compound 1432174

Basic information

Technical information
  • TDR Targets ID: 1432174
  • Name: N-(9-ethylcarbazol-3-yl)-2-[(4-oxo-3H-pyrimid in-2-yl)sulfanyl]acetamide
  • MW: 378.448 | Formula: C20H18N4O2S
  • H donors: 2 H acceptors: 4 LogP: 3.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c2ccc(cc2c2c1cccc2)NC(=O)CSc1nccc(n1)O
  • InChi: 1S/C20H18N4O2S/c1-2-24-16-6-4-3-5-14(16)15-11-13(7-8-17(15)24)22-19(26)12-27-20-21-10-9-18(25)23-20/h3-11H,2,12H2,1H3,(H,22,26)(H,21,23,25)
  • InChiKey: ALEUTTNIZDFZSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(9-ethyl-3-carbazolyl)-2-[(4-oxo-3H-pyrimidin-2-yl)thio]acetamide
  • N-(9-ethylcarbazol-3-yl)-2-[(4-keto-3H-pyrimidin-2-yl)thio]acetamide
  • N-(9-ethylcarbazol-3-yl)-2-[(4-oxo-3H-pyrimidin-2-yl)sulfanyl]ethanamide
  • ZINC03244712
  • MLS000775166
  • SMR000364917
  • T0506-7752

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Staphylococcus aureus (strain N315) Probable nicotinate-nucleotide adenylyltransferase Starlite/ChEMBL No references
Plasmodium falciparum M17 leucyl aminopeptidase Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium knowlesi M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Mycobacterium tuberculosis Probable aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium leprae Probable cytosol aminopeptidase PepB Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Plasmodium falciparum M17 leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Leishmania infantum cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium berghei nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium berghei M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium yoelii putative leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma congolense metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania braziliensis cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium yoelii Predicted nucleotidyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Cryptosporidium hominis leucine aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus granulosus leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Babesia bovis leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Plasmodium knowlesi nicotinamide/nicotinic acid mononucleotide adenylyltransferase, putative Get druggable targets OG5_131883 All targets in OG5_131883
Theileria parva leucine aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania mexicana cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania donovani cytosolic leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus multilocularis leucine aminopeptidase protein Get druggable targets OG5_127293 All targets in OG5_127293
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 Get druggable targets OG5_127293 All targets in OG5_127293
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic Get druggable targets OG5_131883 All targets in OG5_131883
Neospora caninum Probable cytosol aminopeptidase, related Get druggable targets OG5_127293 All targets in OG5_127293
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Trypanosoma brucei gambiense cytosolic leucyl aminopeptidase, putative,metallo-peptidase, Clan MF, Family M17, putative Get druggable targets OG5_127293 All targets in OG5_127293
Cryptosporidium parvum putative leucine aminopeptidase; of possible plant or bacterial origin Get druggable targets OG5_127293 All targets in OG5_127293
Treponema pallidum hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein Get druggable targets OG5_131883 All targets in OG5_131883
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase Get druggable targets OG5_131883 All targets in OG5_131883
Toxoplasma gondii leucyl aminopeptidase LAP Get druggable targets OG5_127293 All targets in OG5_127293
Mycobacterium ulcerans leucyl aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Theileria parva hypothetical protein, conserved Get druggable targets OG5_131883 All targets in OG5_131883
Chlamydia trachomatis cytosol aminopeptidase Get druggable targets OG5_127293 All targets in OG5_127293
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Plasmodium vivax M17 leucyl aminopeptidase, putative Get druggable targets OG5_127293 All targets in OG5_127293
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Babesia bovis cytidylyltransferase family protein 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
Plasmodium knowlesi cytoskeleton associated protein, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 170 aa 23.5 %
Entamoeba histolytica NMN adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 153 aa 24.2 %
Giardia lamblia Nicotinamide-nucleotide adenylyltransferase Probable nicotinate-nucleotide adenylyltransferase   189 aa 247 aa 20.6 %
Trichomonas vaginalis nicotinamide mononucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 205 aa 19.0 %
Trypanosoma cruzi hypothetical protein, conserved Probable nicotinate-nucleotide adenylyltransferase   189 aa 200 aa 21.0 %
Entamoeba histolytica nicotinamide nucleotide adenylyltransferase, putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 204 aa 24.5 %
Trypanosoma brucei variant surface glycoprotein (VSG, atypical), putative Probable nicotinate-nucleotide adenylyltransferase   189 aa 171 aa 20.5 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0044 1
Echinococcus multilocularis leucyl aminopeptidase 0.0025 0.0255 0.0203
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 1
Echinococcus granulosus cpg binding protein 0.0037 0.0391 0.034
Plasmodium falciparum nicotinamide/nicotinic acid mononucleotide adenylyltransferase 0.0345 0.4105 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 1
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0127 0.1486 1
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0127 0.1486 1
Schistosoma mansoni cpg binding protein 0.0035 0.0367 0.0359
Mycobacterium tuberculosis Probable nicotinate-nucleotide adenylyltransferase NadD (deamido-NAD(+) pyrophosphorylase) (deamido-NAD(+) diphosphorylase) (nic 0.0345 0.4105 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 1
Brugia malayi Aminopeptidase W07G4.4 in chromosome V 0.0025 0.0255 0.6146
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0127 0.1486 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0079 0.0026
Schistosoma mansoni hypothetical protein 0.0494 0.5907 0.5903
Echinococcus granulosus ankyrin repeat domain containing protein 17 0.0025 0.0255 0.0203
Schistosoma mansoni cpg binding protein 0.0037 0.0391 0.0382
Loa Loa (eye worm) aminopeptidase in chromosome III 0.0025 0.0255 0.6124
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 1
Schistosoma mansoni PwLAP aminopeptidase (M17 family) 0.0025 0.0255 0.0247
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 1
Echinococcus granulosus dnaJ subfamily B 0.0494 0.5907 0.5885
Echinococcus granulosus leucyl aminopeptidase 0.0025 0.0255 0.0203
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0079 0.0026
Onchocerca volvulus 0.0035 0.0367 0.5
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0127 0.1486 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 1
Treponema pallidum hypothetical protein 0.0345 0.4105 0.5
Toxoplasma gondii leucyl aminopeptidase LAP 0.0127 0.1486 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 0.5907 0.5885
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 1
Mycobacterium ulcerans bifunctional nicotinate-nucleotide adenylyltransferase NadD/hypothetical protein 0.0345 0.4105 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 1
Echinococcus granulosus leucyl aminopeptidase 0.0025 0.0255 0.0203
Echinococcus multilocularis leucine aminopeptidase protein 0.0127 0.1486 0.1441
Chlamydia trachomatis cytosol aminopeptidase 0.0127 0.1486 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0367 1
Loa Loa (eye worm) aminopeptidase in chromosome V 0.0025 0.0255 0.6124
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0025 0.0255 0.6146
Echinococcus multilocularis leucyl aminopeptidase 0.0025 0.0255 0.0203
Brugia malayi CXXC zinc finger family protein 0.0035 0.0367 1
Schistosoma mansoni cpg binding protein 0.0037 0.0391 0.0382
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0836 0.0828
Brugia malayi Aminopeptidase ZK353.6 in chromosome III 0.0025 0.0255 0.6146
Schistosoma mansoni leucine aminopeptidase 0.0025 0.0255 0.0247
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 1
Echinococcus multilocularis leucyl aminopeptidase 0.0025 0.0255 0.0203
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0044 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0053 0.0044
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0127 0.1486 1
Trichomonas vaginalis helicase, putative 0.0008 0.0044 1
Plasmodium vivax nicotinate-nucleotide adenylyltransferase, putative 0.0345 0.4105 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0391 0.034
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 1
Brugia malayi cytosol aminopeptidase 0.0025 0.0255 0.6146
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0044 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0044 1
Echinococcus granulosus leucine aminopeptidase protein 0.0127 0.1486 0.1441
Mycobacterium leprae PROBABLE NICOTINATE-NUCLEOTIDE ADENYLYLTRANSFERASE NADD (DEAMIDO-NAD(+) PYROPHOSPHORYLASE) (DEAMIDO-NAD(+) DIPHOSPHORYLASE) (NIC 0.0345 0.4105 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.41 um PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M17- Family Leucine Aminopeptidase (M17LAP). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 15.3 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) 42.4 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) > 59.642 um PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening Assay (M1AAP inhibitors).)] ChEMBL. No reference
IC50 (binding) > 73.456 um PUBCHEM_BIOASSAY: Counterscreen for inhibitors of M1 and M17 aminopeptidases: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 1619 (Screening assay (M17LAP inhibitors).), 1445 (Screening assay (M1AAP inhibitors).)] ChEMBL. No reference
Potency (functional) 14.7157 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 (binding) = 17.7828 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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