Detailed information for compound 1194722

Basic information

Technical information
  • TDR Targets ID: 1194722
  • Name: 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4- dihydroquinoxalin-1-yl)ethyl]sulfanylquinazol in-4-one
  • MW: 470.543 | Formula: C26H22N4O3S
  • H donors: 1 H acceptors: 3 LogP: 4.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1Nc2ccccc2N(C1)C(=O)CSc1nc2ccccc2c(=O)n1c1ccc(c(c1)C)C
  • InChi: 1S/C26H22N4O3S/c1-16-11-12-18(13-17(16)2)30-25(33)19-7-3-4-8-20(19)28-26(30)34-15-24(32)29-14-23(31)27-21-9-5-6-10-22(21)29/h3-13H,14-15H2,1-2H3,(H,27,31)
  • InChiKey: BSCMAICWSCGQCK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanyl-quinazolin-4-one
  • 3-(3,4-dimethylphenyl)-2-[[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]thio]-4-quinazolinone
  • 3-(3,4-dimethylphenyl)-2-[[2-keto-2-(3-keto-2,4-dihydroquinoxalin-1-yl)ethyl]thio]quinazolin-4-one
  • T5301305
  • MLS000334612
  • SMR000249370

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi RNA recognition motif domain containing 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
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) TAR-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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing 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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.9039 0.8694
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.42 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.42 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9444 0.9243
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9444 0.9243
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.9039 0.8344
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.188 0.5
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.9039 0.8344
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.5458 0.4406
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.188 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 0.9039 0.8694
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.9039 0.8817
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.9039 0.8694
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.5458 0.5458
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9444 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.188 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.9444 0.9041
Loa Loa (eye worm) hypothetical protein 0.0035 0.2647 0.0945
Entamoeba histolytica hypothetical protein 0.0043 0.42 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.6269 0.6269
Loa Loa (eye worm) hypothetical protein 0.0051 0.5458 0.4406
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.42 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.6269 0.5405
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.42 0.2112
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6269 0.3568
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.9444 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9444 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6269 0.3568
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9444 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.188 0.5
Brugia malayi TAR-binding protein 0.0076 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.188 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6269 0.3568
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6269 0.3568
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.188 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.2647 0.2647
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.9444 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6269 0.4926
Brugia malayi jmjC domain containing protein 0.0071 0.9039 0.9039
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.5458 0.5458
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6269 0.4926
Echinococcus multilocularis tar DNA binding protein 0.0076 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.9444 0.5
Echinococcus granulosus tar DNA binding protein 0.0076 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6269 0.4926
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.9444 0.9041
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.9039 0.8344
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.9039 0.8344
Brugia malayi hypothetical protein 0.003 0.188 0.188
Schistosoma mansoni hypothetical protein 0.0043 0.42 0.2112
Brugia malayi hypothetical protein 0.0043 0.42 0.42
Brugia malayi jmjC domain containing protein 0.0071 0.9039 0.9039

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 8.2753 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) 10.4179 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) 17.7828 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) = 19.9526 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 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 of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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