Detailed information for compound 1293287

Basic information

Technical information
  • TDR Targets ID: 1293287
  • Name: 2-thiophen-2-yl-2,3-dihydro-1H-quinazolin-4-o ne
  • MW: 230.286 | Formula: C12H10N2OS
  • H donors: 2 H acceptors: 1 LogP: 2.3 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1NC(Nc2c1cccc2)c1cccs1
  • InChi: 1S/C12H10N2OS/c15-12-8-4-1-2-5-9(8)13-11(14-12)10-6-3-7-16-10/h1-7,11,13H,(H,14,15)
  • InChiKey: ZYBQITBKNGCUHV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(2-thienyl)-2,3-dihydro-1H-quinazolin-4-one
  • MS-6313
  • MLS000027650
  • SMR000038126
  • Oprea1_245762

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.3144 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1646 0.324
Trypanosoma brucei polo-like protein kinase 0.0114 0.3144 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3144 0.2509
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3144 0.2509
Echinococcus granulosus lysine specific demethylase 5A 0.0114 0.3127 0.519
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0034 0.0056
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1646 0.2732
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.3144 0.6189
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.3127 0.6155
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0034 0.0056
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1646 0.1911
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0034 0.0066
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.055 0.0912
Giardia lamblia Kinase, PLK 0.0114 0.3144 1
Schistosoma mansoni jumonji domain containing protein 0.0163 0.508 1
Brugia malayi jmjC domain containing protein 0.0186 0.6025 0.6993
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1646 0.1911
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3144 0.2509
Plasmodium vivax SET domain protein, putative 0.0036 0.0034 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8616 1
Onchocerca volvulus 0.0036 0.0034 0.0034
Echinococcus multilocularis lysine specific demethylase 5A 0.0114 0.3127 0.519
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.3144 0.5
Schistosoma mansoni kinase 0.0058 0.0908 0.1787
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.3144 0.5218
Brugia malayi Pre-SET motif family protein 0.0036 0.0034 0.0039
Loa Loa (eye worm) hypothetical protein 0.0079 0.1758 0.204
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.3144 0.3144
Schistosoma mansoni jumonji/arid domain-containing protein 0.0114 0.3127 0.6155
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3144 0.2509
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.3144 0.3649
Brugia malayi jmjC domain containing protein 0.0114 0.3127 0.3629
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1646 0.324
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0186 0.6025 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1646 0.324
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.3144 0.3649
Brugia malayi TAR-binding protein 0.0076 0.1646 0.1911
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3144 0.2509
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1646 0.324
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1494 0.1735
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.3144 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0034 0.0039
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0034 0.0066
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1646 0.1911
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.3144 0.5218
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3144 0.2509
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1646 0.324
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.3144 0.2509
Echinococcus granulosus jumonji domain containing protein 0.0049 0.055 0.0912
Echinococcus granulosus tar DNA binding protein 0.0076 0.1646 0.2732
Brugia malayi RNA binding protein 0.0076 0.1646 0.1911
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0034 0.0066
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0186 0.6025 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.3144 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0114 0.3127 0.3629
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0034 0.0056
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0034 0.0066
Loa Loa (eye worm) RNA binding protein 0.0076 0.1646 0.1911
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0034 1
Brugia malayi Pre-SET motif family protein 0.0251 0.8616 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.6679 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 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 Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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) 31.6228 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) 39.8107 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) 50.1187 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (Class of assay: confirmatory) 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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