Detailed information for compound 1320628

Basic information

Technical information
  • TDR Targets ID: 1320628
  • Name: 2-[(4-amino-6-oxo-3H-pyrimidin-2-yl)sulfanyl] -N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
  • MW: 360.414 | Formula: C14H12N6O2S2
  • H donors: 3 H acceptors: 6 LogP: 2.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1nnc(s1)c1ccccc1)CSc1nc(N)cc(n1)O
  • InChi: 1S/C14H12N6O2S2/c15-9-6-10(21)17-13(16-9)23-7-11(22)18-14-20-19-12(24-14)8-4-2-1-3-5-8/h1-6H,7H2,(H,18,20,22)(H3,15,16,17,21)
  • InChiKey: NAOSSRDNYJRGKF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4-amino-6-oxo-3H-pyrimidin-2-yl)thio]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
  • 2-[(4-amino-6-keto-3H-pyrimidin-2-yl)thio]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
  • 2-[(4-amino-6-oxo-3H-pyrimidin-2-yl)sulfanyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)ethanamide
  • ZINC02758235
  • STK114993
  • Oprea1_674285
  • 2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
  • MLS000682986
  • SMR000313069

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.006 0.0118 0.0118
Echinococcus granulosus Niemann Pick C1 protein 0.1447 0.4085 0.4085
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.0446 0.0446
Echinococcus granulosus tar DNA binding protein 0.0065 0.0133 0.0133
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3514 1 0.5
Brugia malayi MH2 domain containing protein 0.0123 0.0298 0.0298
Trichomonas vaginalis conserved hypothetical protein 0.1447 0.4085 0.8736
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0133 0.0133
Loa Loa (eye worm) acetyltransferase 0.0175 0.0446 0.0446
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1649 0.4662 1
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.0446 0.0446
Echinococcus multilocularis protein patched 0.1447 0.4085 0.4085
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3514 1 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0093 0.5
Echinococcus multilocularis Niemann Pick C1 protein 0.1447 0.4085 0.4085
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0133 0.0133
Echinococcus multilocularis sterol regulatory element binding protein 0.1447 0.4085 0.4085
Loa Loa (eye worm) MH2 domain-containing protein 0.0123 0.0298 0.0298
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0118 0.0118
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0093 0.0093
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3514 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1649 0.4662 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0118 0.0118
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3514 1 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0133 0.0133
Echinococcus granulosus Protein patched homolog 1 0.1447 0.4085 0.4085
Schistosoma mansoni hypothetical protein 0.0041 0.0063 0.0063
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3514 1 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.1447 0.4085 0.4085
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.0133 0.0133
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1649 0.4662 1
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.0133 0.0133
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0118 0.0118
Echinococcus multilocularis protein dispatched 1 0.1447 0.4085 0.4085
Brugia malayi RNA binding protein 0.0065 0.0133 0.0133
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.008 0.5
Loa Loa (eye worm) TAR-binding protein 0.0065 0.0133 0.0133
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3514 1 0.5
Loa Loa (eye worm) hypothetical protein 0.3514 1 1
Schistosoma mansoni patched 1 0.1447 0.4085 0.4085
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0093 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.008 0.5
Loa Loa (eye worm) RNA binding protein 0.0065 0.0133 0.0133
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3514 1 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0063 0.0063
Brugia malayi CHE-14 protein 0.1447 0.4085 0.4085
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1447 0.4085 0.4085
Loa Loa (eye worm) hypothetical protein 0.1447 0.4085 0.4085
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0432 0.0432
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0133 0.0133
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1447 0.4085 0.4085
Echinococcus multilocularis tar DNA binding protein 0.0065 0.0133 0.0133
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3514 1 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0123 0.0298 0.0298
Brugia malayi TAR-binding protein 0.0065 0.0133 0.0133
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1649 0.4662 1
Schistosoma mansoni tar DNA-binding protein 0.0065 0.0133 0.0133
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.0446 0.0446
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0093 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.0063 0.0063

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7943 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 4.1475 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) 5.6234 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.9341 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) = 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) 25.9185 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] ChEMBL. No reference
Potency (binding) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds Blocking the Interaction Between CBF-beta and RUNX1 for the Treatment of Acute Myeloid Leukemia. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1484, AID504370, AID504374, AID504375] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 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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