Detailed information for compound 15758

Basic information

Technical information
  • TDR Targets ID: 15758
  • Name: N-[3-(2-ethyl-4-oxoquinazolin-3-yl)propyl]-2, 2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
  • MW: 382.499 | Formula: C22H30N4O2
  • H donors: 2 H acceptors: 2 LogP: 1.68 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1nc2ccccc2c(=O)n1CCCNC(=O)C1=CC(NC1(C)C)(C)C
  • InChi: 1S/C22H30N4O2/c1-6-18-24-17-11-8-7-10-15(17)20(28)26(18)13-9-12-23-19(27)16-14-21(2,3)25-22(16,4)5/h7-8,10-11,14,25H,6,9,12-13H2,1-5H3,(H,23,27)
  • InChiKey: PZDUYAKJADSRGR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-(2-ethyl-4-oxo-quinazolin-3-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
  • N-[3-(2-ethyl-4-oxo-3-quinazolinyl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
  • N-[3-(2-ethyl-4-keto-quinazolin-3-yl)propyl]-2,2,5,5-tetramethyl-3-pyrroline-3-carboxamide

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
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0282 0.3854 1
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0101 0.0705 0.0611
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.011 0.0863 0.1083
Trypanosoma brucei thymidylate kinase, putative 0.0153 0.1616 0.1175
Trypanosoma brucei hypothetical protein, conserved 0.0103 0.075 0.0263
Trypanosoma brucei ingi protein (ORF1) 0.0103 0.075 0.0263
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0101 0.0705 0.0611
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0282 0.3854 0.353
Trypanosoma brucei RNA helicase, putative 0.0637 1 1
Toxoplasma gondii thymidylate kinase 0.0153 0.1616 0.3328
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.011 0.0863 0.1959
Trypanosoma cruzi thymidylate kinase, putative 0.0153 0.1616 0.3669
Mycobacterium ulcerans hypothetical protein 0.0165 0.1826 1
Giardia lamblia DNA polymerase epsilon, catalytic subunit 0.0101 0.0705 0.0754
Trichomonas vaginalis thymidylate kinase, putative 0.0153 0.1616 0.3328
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0226 0.2883 0.6546
Treponema pallidum thymidylate kinase (tmk) 0.0153 0.1616 1
Brugia malayi DNA polymerase alpha catalytic subunit 0.0131 0.1232 0.2184
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0101 0.0705 0.16
Giardia lamblia Ribonuclease H 0.0089 0.05 0.0152
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0103 0.075 0.0263
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0153 0.1616 1
Leishmania major DNA polymerase delta catalytic subunit, putative 0.0282 0.3854 0.8749
Mycobacterium tuberculosis Conserved hypothetical protein 0.0165 0.1826 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.1535 0.3484
Toxoplasma gondii DNA polymerase family B protein 0.0101 0.0705 0.0611
Brugia malayi DNA polymerase delta catalytic subunit 0.0282 0.3854 1
Trichomonas vaginalis DNA polymerase delta catalytic subunit, putative 0.0101 0.0705 0.0611
Onchocerca volvulus Putative thymidylate kinase 0.0153 0.1616 0.3328
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0101 0.0705 0.0611
Trichomonas vaginalis DNA polymerase II, putative 0.011 0.0863 0.1083
Trypanosoma brucei DNA polymerase zeta catalytic subunit, putative 0.0101 0.0705 0.0216
Schistosoma mansoni thymidylate kinase 0.0153 0.1616 0.1175
Trypanosoma cruzi ribonuclease H1, putative 0.0089 0.05 0.1134
Trypanosoma cruzi DNA polymerase delta catalytic subunit, putative 0.0282 0.3854 0.8749
Leishmania major DNA polymerase epsilon catalytic subunit, putative 0.0101 0.0705 0.16
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.011 0.0863 0.0382
Schistosoma mansoni hypothetical protein 0.0153 0.1616 0.1175
Schistosoma mansoni thymidylate kinase 0.0153 0.1616 0.1175
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0101 0.0705 0.0216
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0101 0.0705 0.0611
Giardia lamblia DNA polymerase delta, catalytic subunit 0.0282 0.3854 1
Trypanosoma brucei thymidylate kinase, putative 0.0153 0.1616 0.1175
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0142 0.1418 0.0967
Toxoplasma gondii DNA polymerase 0.0282 0.3854 1
Onchocerca volvulus DNA polymerase delta catalytic subunit homolog 0.0282 0.3854 1
Plasmodium vivax thymidylate kinase, putative 0.0153 0.1616 0.2893
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0282 0.3854 1
Trypanosoma brucei unspecified product 0.0103 0.075 0.0263
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0314 0.4404 1
Plasmodium vivax DNA polymerase alpha, putative 0.0131 0.1232 0.1675
Plasmodium falciparum DNA polymerase delta catalytic subunit 0.0282 0.3854 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0314 0.4404 0.411
Onchocerca volvulus DNA polymerase epsilon catalytic subunit A homolog 0.0101 0.0705 0.0611
Leishmania major thymidylate kinase-like protein 0.0153 0.1616 0.3669
Trypanosoma cruzi ribonuclease H1, putative 0.0089 0.05 0.1134
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.011 0.0863 0.1959
Brugia malayi DNA polymerase family B containing protein 0.0101 0.0705 0.0611
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0101 0.0705 0.0216
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0153 0.1616 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0314 0.4404 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.1788 0.0768
Trichomonas vaginalis thymidylate kinase, putative 0.0153 0.1616 0.3328
Leishmania major ribonuclease H1, putative 0.0089 0.05 0.1134
Echinococcus granulosus thymidylate kinase 0.0153 0.1616 0.3328
Leishmania major mitochondrial DNA polymerase beta 0.0314 0.4404 1
Echinococcus multilocularis thymidylate kinase 0.0153 0.1616 0.3328
Chlamydia trachomatis thymidylate kinase 0.0153 0.1616 0.5
Trypanosoma brucei ingi protein (ORF1) 0.0103 0.075 0.0263
Entamoeba histolytica DNA polymerase delta catalytic subunit, putative 0.0282 0.3854 1
Trypanosoma cruzi thymidylate kinase, putative 0.0153 0.1616 0.3669
Trichomonas vaginalis DNA polymerase zeta catalytic subunit, putative 0.0282 0.3854 1
Trypanosoma cruzi DNA polymerase epsilon catalytic subunit, putative 0.0101 0.0705 0.16
Brugia malayi thymidylate kinase 0.0153 0.1616 0.3328
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0101 0.0705 0.0611
Trypanosoma brucei DNA polymerase delta catalytic subunit, putative 0.0282 0.3854 0.353
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0149 0.1535 0.1089
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0101 0.0705 0.0611
Giardia lamblia CDC8 0.0153 0.1616 0.343
Trypanosoma brucei DNA polymerase epsilon catalytic subunit, putative 0.0101 0.0705 0.0216
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0131 0.1232 0.2184
Onchocerca volvulus DNA polymerase homolog 0.0101 0.0705 0.0611
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.1535 0.3484
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0163 0.1788 0.3841
Plasmodium vivax DNA polymerase delta catalytic subunit, putative 0.0282 0.3854 1
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0282 0.3854 1
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0142 0.1418 0.2739
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0142 0.1418 0.2739

Activities

Activity type Activity value Assay description Source Reference
Average dose (functional) = 211.5 ug kg-1 Amount of ouabain needed for production of ventricular extra-systoles at a dose of 1 mg/kg (iv given 5 min prior) in guinea pig ChEMBL. 3806567
Average dose (functional) = 298.2 ug kg-1 Amount of ouabain needed for production of ventricular fibrillation at a dose of 1 mg/kg (iv given 5 min prior) in guinea pig ChEMBL. 3806567
Average dose (functional) = 316 ug kg-1 Amount of ouabain needed for production of ventricular arrhythmias that causes death in guinea pig by cardiac arrest at a dose of 1 mg/kg iv given 5 min prior ChEMBL. 3806567
ED150 (functional) = 1.7 mg kg-1 Effective dose against aconitine-induced arrhythmia after intravenal administration in anesthetized rats ChEMBL. 3806567
LD50 (ADMET) = 13 mg kg-1 Acute toxicity determined after intravenal administration in mice ChEMBL. 3806567
LD50 (ADMET) = 13 mg kg-1 Acute toxicity determined after intravenal administration in mice ChEMBL. 3806567
No. of positive cases (functional) = 10 Tested for incidence of arrhythmias in rats after a intravenal administration of 2 mg/kg of the compound expressed as no. of positive cases out of no. of tested cases (10) ChEMBL. 3806567
Relative potency (functional) = 7 Relative potency with reference to quinidine ChEMBL. 3806567
Therapeutic index (ADMET) = 7.6 Therapeutic index calculated as the ratio of LD50 in mice to ED 150 in rat when administered intravenously ChEMBL. 3806567

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

1 literature reference was collected for this gene.

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