Detailed information for compound 1370102

Basic information

Technical information
  • TDR Targets ID: 1370102
  • Name: methyl 3-(2-hydroxyethyl)-4-oxo-2-sulfanylide ne-1H-quinazoline-7-carboxylate
  • MW: 280.3 | Formula: C12H12N2O4S
  • H donors: 2 H acceptors: 3 LogP: 0.4 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCn1c(=S)[nH]c2c(c1=O)ccc(c2)C(=O)OC
  • InChi: 1S/C12H12N2O4S/c1-18-11(17)7-2-3-8-9(6-7)13-12(19)14(4-5-15)10(8)16/h2-3,6,15H,4-5H2,1H3,(H,13,19)
  • InChiKey: NLNCQQCCTAYWHA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 3-(2-hydroxyethyl)-4-oxo-2-thioxo-1H-quinazoline-7-carboxylate
  • 3-(2-hydroxyethyl)-4-oxo-2-thioxo-1H-quinazoline-7-carboxylic acid methyl ester
  • 3-(2-hydroxyethyl)-4-keto-2-thioxo-1H-quinazoline-7-carboxylic acid methyl ester
  • MLS000051919
  • SMR000081081
  • methyl 3-(2-hydroxyethyl)-4-oxo-2-thioxo-1,2,3,4-tetrahydro-7-quinazolinecarboxylate
  • ZINC03394795
  • STK206860
  • ZINC02241326

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens pyruvate kinase, muscle Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium falciparum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Theileria parva pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K00873 pyruvate kinase [EC2.7.1.40], putative Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania donovani pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium ulcerans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei pyruvate kinase 1 Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, M2 isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Giardia lamblia Pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum Pyruvate kinase isozyme R, putative Get druggable targets OG5_126685 All targets in OG5_126685
Entamoeba histolytica pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium knowlesi pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Neospora caninum Pyruvate kinase (EC 2.7.1.40), related Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi Pyruvate kinase, muscle isozyme Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Babesia bovis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Candida albicans pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium vivax pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium tuberculosis Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei gambiense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium berghei pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania mexicana pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trichomonas vaginalis pyruvate kinase, putative Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma congolense pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania infantum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Pyruvate kinase homolog Get druggable targets OG5_126685 All targets in OG5_126685
Mycobacterium leprae Probable pyruvate kinase PykA Get druggable targets OG5_126685 All targets in OG5_126685
Plasmodium yoelii pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Trypanosoma cruzi pyruvate kinase 2, putative Get druggable targets OG5_126685 All targets in OG5_126685
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Cryptosporidium parvum pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Cryptosporidium hominis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania major pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pyruvate kinase-PB Get druggable targets OG5_126685 All targets in OG5_126685
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei pyruvate kinase 1, putative Get druggable targets OG5_126685 All targets in OG5_126685
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii pyruvate kinase PyK1 Get druggable targets OG5_126685 All targets in OG5_126685
Leishmania braziliensis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
Chlamydia trachomatis pyruvate kinase Get druggable targets OG5_126685 All targets in OG5_126685
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus pyruvate kinase pyruvate kinase, muscle 605 aa 521 aa 34.9 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0053 0.0832 0.1182
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0313 0.022
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0445 0.0169
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0913 0.1215
Plasmodium vivax multidomain scavenger receptor, putative 0.0058 0.1006 1
Echinococcus granulosus geminin 0.0205 0.5582 0.8939
Mycobacterium ulcerans pyruvate kinase 0.004 0.0445 0.0445
Loa Loa (eye worm) hypothetical protein 0.0036 0.0313 0.0444
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0228 0.6313 0.8965
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0913 0.1017
Echinococcus multilocularis Polycystic kidney disease protein 0.0058 0.1006 0.137
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.107 0.1476
Mycobacterium tuberculosis ATP phosphoribosyltransferase HisG 0.0346 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0913 0.1079
Loa Loa (eye worm) pyruvate kinase 0.004 0.0445 0.0632
Plasmodium falciparum LCCL domain-containing protein 0.0058 0.1006 1
Onchocerca volvulus 0.0286 0.8127 1
Echinococcus multilocularis RUN 0.0058 0.1006 0.137
Brugia malayi Cytochrome P450 family protein 0.0055 0.0905 0.1285
Brugia malayi Pre-SET motif family protein 0.0251 0.7042 1
Brugia malayi Pyruvate kinase, M2 isozyme 0.004 0.0445 0.0632
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.006 0.107 1
Trypanosoma brucei pyruvate kinase 1, putative 0.004 0.0445 1
Plasmodium vivax pyruvate kinase, putative 0.004 0.0445 0.1909
Schistosoma mansoni polycystin 1-related 0.0058 0.1006 0.1175
Loa Loa (eye worm) hypothetical protein 0.0028 0.0064 0.0091
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0913 0.1017
Echinococcus granulosus Polycystic kidney disease protein 0.0058 0.1006 0.1237
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.107 0.107
Echinococcus granulosus pyruvate kinase 0.004 0.0445 0.0293
Schistosoma mansoni hypothetical protein 0.0205 0.5582 0.8931
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.7042 1
Schistosoma mansoni lipoxygenase 0.012 0.2937 0.4447
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0445 0.0169
Schistosoma mansoni loxhd1 0.0058 0.1006 0.1175
Loa Loa (eye worm) pyruvate kinase 0.004 0.0445 0.0632
Schistosoma mansoni pyruvate kinase 0.004 0.0445 0.0224
Schistosoma mansoni hypothetical protein 0.0058 0.1006 0.1175
Echinococcus granulosus RUN 0.0058 0.1006 0.1237
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0445 1
Schistosoma mansoni rab6-interacting 0.0058 0.1006 0.1175
Echinococcus multilocularis pyruvate kinase 0.004 0.0445 0.044
Loa Loa (eye worm) hypothetical protein 0.004 0.0445 0.0632
Echinococcus multilocularis pyruvate kinase 0.004 0.0445 0.044
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0913 0.1296
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0913 0.1017
Chlamydia trachomatis pyruvate kinase 0.004 0.0445 0.5
Echinococcus multilocularis geminin 0.0205 0.5582 0.8955
Loa Loa (eye worm) doublecortin family protein 0.0058 0.1006 0.1429
Brugia malayi Pre-SET motif family protein 0.0036 0.0313 0.0444
Giardia lamblia Pyruvate kinase 0.004 0.0445 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0913 0.1296
Onchocerca volvulus 0.0058 0.1006 0.0887
Schistosoma mansoni pyruvate kinase 0.004 0.0445 0.0224
Loa Loa (eye worm) hypothetical protein 0.0058 0.1006 0.1429
Brugia malayi follicle stimulating hormone receptor 0.0228 0.6313 0.8965
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.006 0.107 0.107
Leishmania major pyruvate kinase 0.004 0.0445 0.4159
Onchocerca volvulus 0.0058 0.1006 0.0887
Brugia malayi hypothetical protein 0.0058 0.1006 0.1429
Schistosoma mansoni hypothetical protein 0.0205 0.5582 0.8931
Loa Loa (eye worm) cytochrome P450 family protein 0.0055 0.0905 0.1285
Trypanosoma cruzi pyruvate kinase 2, putative 0.004 0.0445 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.1006 0.1429
Mycobacterium ulcerans ATP phosphoribosyltransferase 0.0346 1 1
Brugia malayi Doublecortin family protein 0.0058 0.1006 0.1429
Echinococcus granulosus lipoxygenase domain containing protein 0.0058 0.1006 0.1237
Echinococcus multilocularis lipoxygenase domain containing protein 0.0058 0.1006 0.137
Loa Loa (eye worm) pyruvate kinase-PB 0.0028 0.0064 0.0091
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0225 0.6213 1
Toxoplasma gondii pyruvate kinase PyK1 0.004 0.0445 1
Schistosoma mansoni lipoxygenase 0.0225 0.6213 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.006 0.107 0.0654
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0225 0.6213 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8127 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0313 0.022
Entamoeba histolytica pyruvate kinase, putative 0.0028 0.0064 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0913 0.1215
Trypanosoma brucei pyruvate kinase 1 0.004 0.0445 1
Brugia malayi hypothetical protein 0.0058 0.1006 0.1429
Schistosoma mansoni rab6-interacting 0.0058 0.1006 0.1175
Echinococcus granulosus lipoxygenase domain containing protein 0.0058 0.1006 0.1237
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.006 0.107 0.1344
Brugia malayi Pyruvate kinase, muscle isozyme 0.004 0.0445 0.0632
Leishmania major pyruvate kinase 0.004 0.0445 0.4159
Echinococcus granulosus pyruvate kinase 0.004 0.0445 0.0293
Onchocerca volvulus Pyruvate kinase homolog 0.004 0.0445 0.0169
Loa Loa (eye worm) pyruvate kinase 0.004 0.0445 0.0632
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0313 0.007
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.006 0.107 0.1284
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.006 0.107 0.152
Echinococcus multilocularis lipoxygenase domain containing protein 0.0058 0.1006 0.137
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0913 0.1079

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 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) 3.5481 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) 5.8048 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 18.526 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) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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