Detailed information for compound 1272845

Basic information

Technical information
  • TDR Targets ID: 1272845
  • Name: 2-[[[3-(furan-2-ylmethoxy)-2-hydroxypropyl]-m ethylamino]methyl]-1H-quinazolin-4-one
  • MW: 343.377 | Formula: C18H21N3O4
  • H donors: 2 H acceptors: 4 LogP: 1.22 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(Cc1nc(O)c2c(n1)cccc2)CC(COCc1ccco1)O
  • InChi: 1S/C18H21N3O4/c1-21(9-13(22)11-24-12-14-5-4-8-25-14)10-17-19-16-7-3-2-6-15(16)18(23)20-17/h2-8,13,22H,9-12H2,1H3,(H,19,20,23)
  • InChiKey: WOWKYCUZKRPYTO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[[3-(2-furylmethoxy)-2-hydroxy-propyl]-methyl-amino]methyl]-1H-quinazolin-4-one
  • 2-[[[3-(2-furylmethoxy)-2-hydroxypropyl]-methylamino]methyl]-1H-quinazolin-4-one
  • 2-[[[3-(furan-2-ylmethoxy)-2-hydroxy-propyl]-methyl-amino]methyl]-1H-quinazolin-4-one
  • T5265778
  • MLS000060443
  • SMR000067404

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens arachidonate 15-lipoxygenase, type B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Plasmodium yoelii histone acetyltransferase GCN5-related 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
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Plasmodium knowlesi 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
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, 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
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Plasmodium berghei histone acetyltransferase GCN5, putative 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
Plasmodium vivax histone acetyltransferase GCN5, 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
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 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
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 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
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Trichomonas vaginalis bromodomain-containing protein, putative 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
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus granulosus histone acetyltransferase KAT2B 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
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.0548 0.057
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1711 1 1
Echinococcus multilocularis thymidylate synthase 0.1353 0.7841 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1353 0.7841 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1711 1 1
Brugia malayi thymidylate synthase 0.1353 0.7841 1
Brugia malayi follicle stimulating hormone receptor 0.028 0.1375 0.1639
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1353 0.7841 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.1375 0.167
Mycobacterium ulcerans thymidylate synthase 0.1353 0.7841 1
Echinococcus granulosus dihydrofolate reductase 0.0477 0.2563 0.3269
Brugia malayi Dihydrofolate reductase 0.0477 0.2563 0.3175
Echinococcus multilocularis dihydrofolate reductase 0.0477 0.2563 0.3175
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.0744 0.0824
Trichomonas vaginalis conserved hypothetical protein 0.0901 0.5121 1
Mycobacterium tuberculosis Hypothetical protein 0.0901 0.5121 0.6482
Loa Loa (eye worm) acetyltransferase 0.0175 0.0744 0.0857
Echinococcus granulosus thymidylate synthase 0.1353 0.7841 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.0744 0.0824
Chlamydia trachomatis dihydrofolate reductase 0.0477 0.2563 0.5
Schistosoma mansoni dihydrofolate reductase 0.0477 0.2563 0.3175
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0477 0.2563 0.3175
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.0744 0.0824
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.0715 0.0912
Loa Loa (eye worm) thymidylate synthase 0.1353 0.7841 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0477 0.2563 0.3175
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.0548 0.0699
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1711 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1711 1 1
Onchocerca volvulus 0.1353 0.7841 0.5
Schistosoma mansoni lipoxygenase 0.01 0.029 0.0236
Loa Loa (eye worm) dihydrofolate reductase 0.0477 0.2563 0.32
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1711 1 0.5
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0107 0.0137
Schistosoma mansoni lipoxygenase 0.0142 0.0548 0.057
Brugia malayi hypothetical protein 0.0901 0.5121 0.6482
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.1353 0.7841 1
Brugia malayi dihydrofolate reductase family protein 0.0477 0.2563 0.3175

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3548 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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 15-hLO-2 (15-human lipoxygenase 2). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2312, AID2537, AID2702] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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) 28.1838 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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