Detailed information for compound 1726522

Basic information

Technical information
  • TDR Targets ID: 1726522
  • Name: 2-[[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoet hyl]-methylamino]methyl]-1H-quinazolin-4-one
  • MW: 362.425 | Formula: C21H22N4O2
  • H donors: 1 H acceptors: 2 LogP: 2.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CC(=O)N1CCCc2c1cccc2)Cc1nc(=O)c2c([nH]1)cccc2
  • InChi: 1S/C21H22N4O2/c1-24(13-19-22-17-10-4-3-9-16(17)21(27)23-19)14-20(26)25-12-6-8-15-7-2-5-11-18(15)25/h2-5,7,9-11H,6,8,12-14H2,1H3,(H,22,23,27)
  • InChiKey: MTDOUFMMCOQZJF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-methyl-amino]methyl]-1H-quinazolin-4-one
  • 2-[[[2-(3,4-dihydro-2H-quinolin-1-yl)-2-keto-ethyl]-methyl-amino]methyl]-1H-quinazolin-4-one
  • T5580391

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA topoisomerase ii 0.0104 0.2052 1
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0049 0.0576 0.1535
Mycobacterium ulcerans DNA gyrase subunit A 0.0271 0.6615 1
Schistosoma mansoni ets-related 0.0258 0.6239 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1405 0.2209
Plasmodium vivax DNA topoisomerase II, putative 0.0059 0.083 0.0827
Chlamydia trachomatis DNA gyrase subunit A 0.0271 0.6615 1
Echinococcus multilocularis GA binding protein alpha chain 0.0085 0.1541 0.1462
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0308 0.0351
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.004 0.0308 0.0344
Loa Loa (eye worm) hypothetical protein 0.0031 0.0077 0.0121
Brugia malayi beta-lactamase 0.004 0.0308 0.0344
Loa Loa (eye worm) hypothetical protein 0.0037 0.0239 0.0375
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0037 0.0239 0.0233
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.004 0.0308 0.0351
Brugia malayi Ets-domain containing protein 0.0085 0.1541 0.231
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1252 0.1886
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0074 0.1252 0.1968
Mycobacterium ulcerans DNA gyrase subunit B 0.0131 0.2784 0.3925
Brugia malayi TAR-binding protein 0.0074 0.1252 0.1849
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1252 0.1886
Echinococcus granulosus GPCR family 2 0.0037 0.0239 0.0147
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0104 0.2052 1
Schistosoma mansoni cellular tumor antigen P53 0.0058 0.0809 0.1166
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0093 0.0146
Brugia malayi Latrophilin receptor protein 2 0.0037 0.0239 0.0233
Brugia malayi latrophilin 2 splice variant baaae 0.008 0.1405 0.2094
Wolbachia endosymbiont of Brugia malayi DNA gyrase subunit A 0.0271 0.6615 1
Onchocerca volvulus 0.004 0.0308 0.2924
Schistosoma mansoni hypothetical protein 0.0037 0.0239 0.0237
Chlamydia trachomatis DNA gyrase subunit B 0.0086 0.1562 0.236
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.004 0.0308 0.0485
Chlamydia trachomatis DNA gyrase subunit B 0.0131 0.2784 0.4208
Echinococcus granulosus GA binding protein alpha chain 0.0085 0.1541 0.1462
Loa Loa (eye worm) latrophilin receptor protein 2 0.0037 0.0239 0.0375
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0059 0.083 0.1176
Loa Loa (eye worm) hypothetical protein 0.004 0.0308 0.0485
Loa Loa (eye worm) transcription factor SMAD2 0.0262 0.6361 1
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0049 0.0576 0.1535
Trichomonas vaginalis DNA topoisomerase II, putative 0.0059 0.083 1
Echinococcus multilocularis tar DNA binding protein 0.0074 0.1252 0.117
Loa Loa (eye worm) hypothetical protein 0.004 0.0308 0.0485
Treponema pallidum DNA gyrase, subunit A (gyrA) 0.0271 0.6615 1
Leishmania major mitochondrial DNA topoisomerase II 0.0104 0.2052 1
Loa Loa (eye worm) beta-lactamase 0.004 0.0308 0.0485
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0059 0.083 0.0744
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0059 0.083 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0117 0.241 0.3697
Loa Loa (eye worm) hypothetical protein 0.0117 0.241 0.3789
Toxoplasma gondii DNA gyrase/topoisomerase IV, A subunit domain-containing protein 0.0271 0.6615 1
Brugia malayi MH2 domain containing protein 0.0262 0.6361 1
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0131 0.2784 0.3925
Entamoeba histolytica DNA topoisomerase II, putative 0.0059 0.083 0.5
Brugia malayi RNA binding protein 0.0074 0.1252 0.1849
Plasmodium falciparum DNA gyrase subunit B 0.0131 0.2784 0.3378
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1252 0.1886
Loa Loa (eye worm) hypothetical protein 0.004 0.0308 0.0485
Loa Loa (eye worm) MH2 domain-containing protein 0.0262 0.6361 1
Echinococcus granulosus tar DNA binding protein 0.0074 0.1252 0.117
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1252 0.1886
Trypanosoma cruzi DNA topoisomerase II, putative 0.0049 0.0576 0.1535
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0037 0.0239 0.0147
Loa Loa (eye worm) RNA binding protein 0.0074 0.1252 0.1968
Brugia malayi beta-lactamase family protein 0.004 0.0308 0.0344
Toxoplasma gondii DNA topoisomerase 2, putative 0.0059 0.083 0.0827
Brugia malayi Calcitonin receptor-like protein seb-1 0.0117 0.241 0.3697
Loa Loa (eye worm) hypothetical protein 0.004 0.0308 0.0485
Plasmodium vivax DNA gyrase subunit B, putative 0.0131 0.2784 0.3925
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0129 0.2752 1
Echinococcus multilocularis GPCR, family 2 0.0037 0.0239 0.0147
Leishmania major DNA topoisomerase ii 0.0049 0.0576 0.1535
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0037 0.0239 0.0147
Echinococcus multilocularis beta LACTamase domain containing family member 0.004 0.0308 0.0217
Schistosoma mansoni hypothetical protein 0.0037 0.0239 0.0237
Brugia malayi Ets-domain containing protein 0.0085 0.1541 0.231
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0075 0.1286 0.1549
Giardia lamblia DNA topoisomerase II 0.0055 0.0718 0.5
Mycobacterium tuberculosis DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0271 0.6615 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0308 0.0485
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0059 0.083 1
Echinococcus granulosus beta LACTamase domain containing family member 0.004 0.0308 0.0217
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0059 0.083 0.1176
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0253 0.61 0.9183
Plasmodium falciparum DNA gyrase subunit A 0.0271 0.6615 1
Plasmodium vivax DNA gyrase subunit A, putative 0.0271 0.6615 1
Loa Loa (eye worm) hypothetical protein 0.0073 0.1206 0.1896
Schistosoma mansoni hypothetical protein 0.0037 0.0239 0.0237
Loa Loa (eye worm) TOPoisomerase family member 0.0059 0.083 0.1304
Loa Loa (eye worm) hypothetical protein 0.004 0.0308 0.0485
Schistosoma mansoni hypothetical protein 0.008 0.1405 0.2135
Onchocerca volvulus 0.004 0.0308 0.2924
Trypanosoma cruzi DNA topoisomerase II, putative 0.0049 0.0576 0.1535
Brugia malayi Probable DNA topoisomerase II 0.0059 0.083 0.1176
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0117 0.241 0.3789
Brugia malayi RNA recognition motif domain containing protein 0.0074 0.1252 0.1849
Brugia malayi beta-lactamase family protein 0.004 0.0308 0.0344
Loa Loa (eye worm) fli-1 protein 0.0258 0.6239 0.9808
Onchocerca volvulus 0.0058 0.0809 0.9724
Onchocerca volvulus 0.004 0.0308 0.2924
Mycobacterium leprae Probable DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0045 0.0456 0.0604
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0059 0.083 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0037 0.0239 0.0147
Loa Loa (eye worm) hypothetical protein 0.0032 0.0093 0.0146
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0059 0.083 0.0744
Brugia malayi Fli-1 protein 0.0258 0.6239 0.9805
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0104 0.2052 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0037 0.0239 0.0147
Loa Loa (eye worm) hypothetical protein 0.0058 0.0809 0.1272
Schistosoma mansoni tar DNA-binding protein 0.0074 0.1252 0.1886
Schistosoma mansoni DNA topoisomerase II 0.0059 0.083 0.1199
Schistosoma mansoni hypothetical protein 0.0037 0.0239 0.0237
Loa Loa (eye worm) TAR-binding protein 0.0074 0.1252 0.1968
Schistosoma mansoni gabp alpha 0.0085 0.1541 0.2356
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0085 0.1541 0.2423
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0093 0.0146

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 150 uM Inhibition of wild type HIV-1 reverse transcriptase 507 site incubated after 30 mins by fluorescence assay ChEMBL. 23342998

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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