Detailed information for compound 1310512

Basic information

Technical information
  • TDR Targets ID: 1310512
  • Name: 3-butyl-10-phenylpyrimido[6,5-b]quinoline-2,4 -dione
  • MW: 345.394 | Formula: C21H19N3O2
  • H donors: 0 H acceptors: 2 LogP: 3.92 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCn1c(=O)nc2c(c1=O)cc1c(n2c2ccccc2)cccc1
  • InChi: 1S/C21H19N3O2/c1-2-3-13-23-20(25)17-14-15-9-7-8-12-18(15)24(19(17)22-21(23)26)16-10-5-4-6-11-16/h4-12,14H,2-3,13H2,1H3
  • InChiKey: KQDKCMGRJYFVSD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-butyl-10-phenyl-pyrimido[6,5-b]quinoline-2,4-dione
  • 3-butyl-10-phenyl-pyrimido[6,5-b]quinoline-2,4-quinone
  • 3-butyl-10-phenylpyrimido[4,5-b]quinoline-2,4(3H,10H)-dione
  • MLS000544731
  • SMR000160451
  • ZINC05200678
  • Oprea1_781096

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0483 0.3205 0.3205
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0145 0.0145
Loa Loa (eye worm) glutaminase 0.1397 1 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0483 0.3205 0.3696
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0272 0.164 0.6751
Schistosoma mansoni caspase-3 (C14 family) 0.0193 0.105 0.105
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.0989 0.6965 0.5
Echinococcus granulosus hexokinase 0.1218 0.867 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1031 0.7281 0.7281
Schistosoma mansoni jumonji domain containing protein 0.0071 0.0145 0.0145
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0145 0.0167
Echinococcus granulosus tar DNA binding protein 0.0063 0.0084 0.0096
Trichomonas vaginalis Citrate lyase beta chain, putative 0.0125 0.0547 0.0547
Trypanosoma brucei hexokinase 0.1218 0.867 1
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0646 0.4416 0.4093
Trypanosoma cruzi polo-like protein kinase, putative 0.0483 0.3205 0.3696
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0483 0.3205 0.3696
Onchocerca volvulus Hexokinase homolog 0.0764 0.5297 0.6109
Schistosoma mansoni transcription factor LCR-F1 0.0073 0.0162 0.0162
Brugia malayi serine/threonine-protein kinase plk-2 0.0483 0.3205 0.3205
Brugia malayi Muscleblind-like protein 0.018 0.0958 0.0958
Echinococcus granulosus hexokinase type 2 0.1218 0.867 1
Loa Loa (eye worm) glutaminase 2 0.1397 1 1
Leishmania major hypothetical protein, conserved 0.1087 0.7697 0.8877
Echinococcus multilocularis hexokinase type 2 0.1218 0.867 1
Schistosoma mansoni hypothetical protein 0.0073 0.0162 0.0162
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.1031 0.7281 1
Echinococcus multilocularis hexokinase 0.1218 0.867 1
Leishmania major hexokinase, putative 0.1218 0.867 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0084 0.0084
Trichomonas vaginalis CAMK family protein kinase 0.0239 0.1393 0.1393
Trypanosoma cruzi Glucose-6-phosphate dehydrogenase, putative 0.0318 0.1981 0.2285
Echinococcus granulosus caspase 3 0.0141 0.0667 0.0769
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.0989 0.6965 0.8033
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.0989 0.6965 0.6789
Loa Loa (eye worm) hypothetical protein 0.0387 0.2495 0.2495
Trichomonas vaginalis CAMK family protein kinase 0.0483 0.3205 0.3205
Treponema pallidum hexokinase (hxk) 0.1218 0.867 1
Loa Loa (eye worm) RNA binding protein 0.0063 0.0084 0.0084
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0084 0.0084
Toxoplasma gondii hexokinase 0.1218 0.867 1
Trypanosoma brucei hexokinase 0.1218 0.867 1
Loa Loa (eye worm) hexokinase 0.1218 0.867 0.867
Loa Loa (eye worm) hypothetical protein 0.018 0.0958 0.0958
Trichomonas vaginalis CAMK family protein kinase 0.0483 0.3205 0.3205
Echinococcus granulosus hexokinase 0.1218 0.867 1
Echinococcus multilocularis hexokinase 0.1218 0.867 1
Trypanosoma cruzi hypothetical protein, conserved 0.1087 0.7697 0.8877
Echinococcus granulosus hexokinase 0.1218 0.867 1
Brugia malayi hypothetical protein 0.0073 0.0162 0.0162
Mycobacterium ulcerans glutaminase 0.1397 1 1
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0131 0.0588 0.5
Echinococcus multilocularis caspase 3 0.0141 0.0667 0.0769
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0084 0.0084
Echinococcus multilocularis citrate lyase subunit beta protein 0.0125 0.0547 0.0631
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0145 0.0167
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0989 0.6965 0.8033
Loa Loa (eye worm) hypothetical protein 0.018 0.0958 0.0958
Schistosoma mansoni hexokinase 0.1218 0.867 0.867
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0145 0.0145
Leishmania major hexokinase, putative 0.1218 0.867 1
Trypanosoma brucei hypothetical protein, conserved 0.1087 0.7697 0.8877
Echinococcus granulosus citrate lyase subunit beta protein 0.0125 0.0547 0.0631
Echinococcus multilocularis muscleblind protein 0.018 0.0958 0.1104
Onchocerca volvulus 0.0764 0.5297 0.6109
Trichomonas vaginalis CAMK family protein kinase 0.0483 0.3205 0.3205
Loa Loa (eye worm) MH2 domain-containing protein 0.0483 0.3204 0.3204
Brugia malayi jmjC domain containing protein 0.0071 0.0145 0.0145
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.0145 0.0167
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0145 0.0145
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0131 0.0588 0.0251
Brugia malayi TAR-binding protein 0.0063 0.0084 0.0084
Echinococcus multilocularis muscleblind protein 1 0.018 0.0958 0.1104
Plasmodium falciparum hexokinase 0.1218 0.867 1
Trypanosoma brucei beta lactamase 0.0131 0.0588 0.0678
Onchocerca volvulus 0.1218 0.867 1
Echinococcus granulosus caspase 0.0193 0.105 0.1211
Loa Loa (eye worm) transcription factor SMAD2 0.0483 0.3204 0.3204
Brugia malayi Hexokinase family protein 0.0377 0.2418 0.2418
Trichomonas vaginalis CAMK family protein kinase 0.0483 0.3205 0.3205
Brugia malayi Hexokinase family protein 0.1218 0.867 0.867
Trichomonas vaginalis CAMK family protein kinase 0.0483 0.3205 0.3205
Trypanosoma cruzi hypothetical protein, conserved 0.1087 0.7697 0.8877
Loa Loa (eye worm) hexokinase 0.0764 0.5297 0.5297
Loa Loa (eye worm) hexokinase type II 0.1218 0.867 0.867
Brugia malayi jmjC domain containing protein 0.0071 0.0145 0.0145
Echinococcus granulosus muscleblind protein 0.018 0.0958 0.1104
Plasmodium vivax hexokinase, putative 0.1218 0.867 1
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0125 0.0547 0.0631
Trypanosoma brucei polo-like protein kinase 0.0483 0.3205 0.3696
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.1031 0.7281 0.8397
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0125 0.0547 0.0631
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0004 0.0004
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.0989 0.6965 0.8033
Echinococcus multilocularis hexokinase 0.1218 0.867 1
Onchocerca volvulus 0.1218 0.867 1
Schistosoma mansoni serine/threonine protein kinase 0.0483 0.3205 0.3205
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.0328 0.2052 0.2366
Entamoeba histolytica hexokinase 1 0.1218 0.867 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.0145 0.0167
Entamoeba histolytica hexokinase 2 0.1218 0.867 1
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0193 0.105 0.1211
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0084 0.0084
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.0989 0.6965 0.6965
Trichomonas vaginalis CAMK family protein kinase 0.0483 0.3205 0.3205
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0084 0.0096
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.0989 0.6965 0.8033
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0343 0.2166 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0084 0.0084
Schistosoma mansoni glutaminase 0.1397 1 1
Brugia malayi Hexokinase family protein 0.0764 0.5297 0.5297
Trypanosoma brucei hexokinase, putative 0.1218 0.867 1
Onchocerca volvulus 0.1218 0.867 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.0989 0.6965 0.8033
Loa Loa (eye worm) hypothetical protein 0.0831 0.5792 0.5792
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.0989 0.6965 0.6965
Echinococcus multilocularis caspase 0.0193 0.105 0.1211
Loa Loa (eye worm) hypothetical protein 0.0387 0.2495 0.2495
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0004 0.0004
Trypanosoma cruzi hexokinase, putative 0.1218 0.867 1
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0272 0.164 0.1156
Trypanosoma cruzi polo-like protein kinase, putative 0.0483 0.3205 0.3696
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0073 0.0162 0.0186
Brugia malayi RNA binding protein 0.0063 0.0084 0.0084
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.1031 0.7281 0.8397
Brugia malayi hexokinase type II 0.0387 0.2495 0.2495
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.0646 0.4416 0.5093
Mycobacterium ulcerans lipoprotein LpqF 0.0131 0.0588 0.0043
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0483 0.3205 0.3696
Schistosoma mansoni caspase-7 (C14 family) 0.0193 0.105 0.105
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0084 0.0084
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0084 0.0084
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0193 0.105 0.1211
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.0125 0.0547 0.0631
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0084 0.0084
Brugia malayi glucose-6-phosphate dehydrogenase 0.0989 0.6965 0.6965
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0073 0.0162 0.0186
Loa Loa (eye worm) hypothetical protein 0.0052 0.0004 0.0004
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0004 0.0004
Trypanosoma cruzi hexokinase, putative 0.1218 0.867 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1681 0.7007
Loa Loa (eye worm) hexokinase 0.1218 0.867 0.867
Loa Loa (eye worm) hexokinase 0.0377 0.2418 0.2418
Brugia malayi hexokinase 0.1218 0.867 0.867
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.1031 0.7281 0.8397
Trichomonas vaginalis glutaminase, putative 0.1397 1 1
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.1031 0.7281 0.7281
Entamoeba histolytica serine/threonine protein kinase, putative 0.0483 0.3205 0.3576
Schistosoma mansoni kinase 0.0245 0.144 0.144
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0483 0.3205 0.3696
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.1031 0.7281 0.7281
Trichomonas vaginalis CAMK family protein kinase 0.0239 0.1393 0.1393
Trichomonas vaginalis CAMK family protein kinase 0.0483 0.3205 0.3205
Brugia malayi MH2 domain containing protein 0.0483 0.3204 0.3204

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 1.7783 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 5.6234 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) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 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
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 25.1189 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) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 35.4813 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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