Detailed information for compound 1444751

Basic information

Technical information
  • TDR Targets ID: 1444751
  • Name: 4-[[2-(2-amino-2-oxoethyl)sulfanyl-4-oxoquina zolin-3-yl]methyl]-N-propan-2-ylbenzamide
  • MW: 410.489 | Formula: C21H22N4O3S
  • H donors: 2 H acceptors: 3 LogP: 2.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(NC(=O)c1ccc(cc1)Cn1c(SCC(=O)N)nc2c(c1=O)cccc2)C
  • InChi: 1S/C21H22N4O3S/c1-13(2)23-19(27)15-9-7-14(8-10-15)11-25-20(28)16-5-3-4-6-17(16)24-21(25)29-12-18(22)26/h3-10,13H,11-12H2,1-2H3,(H2,22,26)(H,23,27)
  • InChiKey: YHQHQQUFPCTCFV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-(2-amino-2-oxo-ethyl)sulfanyl-4-oxo-quinazolin-3-yl]methyl]-N-isopropyl-benzamide
  • 4-[[2-[(2-amino-2-oxoethyl)thio]-4-oxo-3-quinazolinyl]methyl]-N-isopropylbenzamide
  • 4-[[2-[(2-amino-2-keto-ethyl)thio]-4-keto-quinazolin-3-yl]methyl]-N-isopropyl-benzamide
  • 4-[[2-(2-amino-2-oxo-ethyl)sulfanyl-4-oxo-quinazolin-3-yl]methyl]-N-propan-2-yl-benzamide
  • G629-0082
  • NCGC00132467-01

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
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.009 0.5
Brugia malayi Hypothetical 34.1 kDa protein C40H1.4 in chromosome III 0.0076 0.1929 0.1929
Brugia malayi MH1 domain containing protein 0.001 0.0141 0.0141
Brugia malayi GNS1/SUR4 family protein 0.0076 0.1929 0.1929
Leishmania major fatty acid elongase, putative 0.0378 1 1
Brugia malayi GNS1/SUR4 family protein 0.0378 1 1
Toxoplasma gondii integral membrane protein, GNS1/SUR4 family protein, putative 0.0378 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.1321 0.2889
Schistosoma mansoni hypothetical protein 0.0019 0.0381 0.1975
Brugia malayi MH2 domain containing protein 0.014 0.3633 0.3633
Echinococcus multilocularis Smad4 0.001 0.0141 0.0309
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0054 0.1321 0.1321
Loa Loa (eye worm) fatty acid elongation protein 3 0.0076 0.1929 0.1929
Loa Loa (eye worm) transcription factor SMAD2 0.014 0.3633 0.3633
Echinococcus multilocularis elongation of very long chain fatty acids 0.0076 0.1929 0.4216
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.145 0.145
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.009 0.5
Brugia malayi fatty acid elongation protein 3 0.0076 0.1929 0.1929
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0381 0.0833
Schistosoma mansoni smad1 5 8 and 0.001 0.0141 0.0732
Echinococcus multilocularis muscleblind protein 0.0175 0.4574 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0381 0.0833
Schistosoma mansoni smad1 5 8 and 0.001 0.0141 0.0732
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.009 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0165 0.036
Echinococcus granulosus elongation of very long chain fatty acids 0.0076 0.1929 0.4216
Echinococcus granulosus cpg binding protein 0.0036 0.0839 0.1833
Loa Loa (eye worm) nuclear factor I 0.0005 0.0027 0.0027
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.009 0.5
Leishmania major fatty acid elongase, putative 0.0378 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0381 0.1975
Trypanosoma cruzi fatty acid elongase, putative 0.0378 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.009 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.009 0.5
Schistosoma mansoni cpg binding protein 0.0036 0.0839 0.4348
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1321 0.6852
Brugia malayi MH2 domain containing protein 0.001 0.0141 0.0141
Loa Loa (eye worm) fatty acid elongation protein 3 0.0378 1 1
Plasmodium falciparum long chain fatty acid elongation enzyme, putative 0.0378 1 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0141 0.0732
Schistosoma mansoni elongation of fatty acids protein 1 0.0076 0.1929 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1321 0.6852
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.009 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.145 0.145
Schistosoma mansoni elongation of fatty acids protein 1 0.0076 0.1929 1
Schistosoma mansoni Smad4 0.001 0.0141 0.0732
Brugia malayi fatty acid elongation protein 3 0.0076 0.1929 0.1929
Brugia malayi Smad1 0.001 0.0141 0.0141
Schistosoma mansoni cpg binding protein 0.0036 0.0839 0.4348
Schistosoma mansoni hypothetical protein 0.0019 0.0381 0.1975
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0381 0.0381
Loa Loa (eye worm) fatty acid elongation protein 3 0.0076 0.1929 0.1929
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0141 0.0309
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0141 0.0309
Loa Loa (eye worm) hypothetical protein 0.004 0.0955 0.0955
Loa Loa (eye worm) histone methyltransferase 0.001 0.0165 0.0165
Onchocerca volvulus 0.0076 0.1929 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.009 0.5
Loa Loa (eye worm) Smad1 0.001 0.0141 0.0141
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0165 0.036
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0381 0.0381
Schistosoma mansoni hypothetical protein 0.004 0.0955 0.4954
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.009 0.5
Echinococcus granulosus muscleblind protein 0.0175 0.4574 1
Echinococcus multilocularis cpg binding protein 0.0036 0.0839 0.1833
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0141 0.0309
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.011 0.024
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.011 0.0569
Brugia malayi CXXC zinc finger family protein 0.0034 0.0787 0.0787
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0141 0.0141
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0141 0.0141
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0054 0.1321 0.1321
Schistosoma mansoni smad 0.001 0.0141 0.0732
Brugia malayi MH1 domain containing protein 0.0005 0.0027 0.0027
Brugia malayi fatty acid elongation protein 3 0.0076 0.1929 0.1929
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0381 0.0381
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.009 0.5
Echinococcus granulosus smad 0.001 0.0141 0.0309
Onchocerca volvulus 0.0034 0.0787 0.4082
Onchocerca volvulus 0.0076 0.1929 1
Toxoplasma gondii GNS1/SUR4 family protein 0.0378 1 1
Trichomonas vaginalis helicase, putative 0.0008 0.009 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0054 0.1321 0.6852
Schistosoma mansoni hypothetical protein 0.0019 0.0381 0.1975
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0787 0.0787
Loa Loa (eye worm) hypothetical protein 0.0019 0.0381 0.0381
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.009 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.014 0.3633 0.3633
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.009 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.009 0.5
Leishmania major fatty acid elongase, putative 0.0378 1 1
Trypanosoma cruzi fatty acid elongase, putative 0.0378 1 1
Brugia malayi MH1 domain containing protein 0.001 0.0141 0.0141
Loa Loa (eye worm) hypothetical protein 0.0076 0.1929 0.1929
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0381 0.0833
Loa Loa (eye worm) fatty acid elongation protein 3 0.0076 0.1929 0.1929
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0378 1 1
Schistosoma mansoni cpg binding protein 0.0034 0.0787 0.4082
Plasmodium falciparum fatty acid elongation protein, GNS1/SUR4 family, putative 0.0378 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.009 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.009 0.5
Onchocerca volvulus Elongation of very long chain fatty acids protein 5 homolog 0.0076 0.1929 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.009 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0381 0.0833
Loa Loa (eye worm) ELO-9 protein 0.0076 0.1929 0.1929
Schistosoma mansoni fatty acid acyl transferase-related 0.0076 0.1929 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.0955 0.0955
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0141 0.0309
Schistosoma mansoni elongation of fatty acids protein 1 0.0076 0.1929 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0381 0.0833
Trypanosoma cruzi fatty acid elongase, putative 0.0378 1 1
Plasmodium vivax GNS1/SUR4 domain containing protein 0.0378 1 1
Toxoplasma gondii fatty acid elongase 0.0076 0.1929 0.0399
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0161 0.0161
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0076 0.1929 1
Echinococcus granulosus elongation of very long chain fatty acids 0.0076 0.1929 0.4216
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.1798 0.9321
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.011 0.024
Loa Loa (eye worm) hypothetical protein 0.0059 0.145 0.145
Trypanosoma brucei Fatty acid elongase 0.0378 1 1
Echinococcus granulosus GPCR family 2 0.0019 0.0381 0.0833
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.145 0.145
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.1321 0.2889
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.011 0.024
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.009 0.5
Brugia malayi Muscleblind-like protein 0.0175 0.4574 0.4574
Schistosoma mansoni elongation of fatty acids protein 1 0.0076 0.1929 1
Echinococcus granulosus Smad4 0.001 0.0141 0.0309
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0054 0.1321 0.2889
Echinococcus multilocularis elongation of very long chain fatty acids 0.0076 0.1929 0.4216
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0015 0.0079
Brugia malayi fatty acid elongation protein 3 0.0076 0.1929 0.1929
Onchocerca volvulus Elongation of very long chain fatty acids protein homolog 0.0076 0.1929 1
Trypanosoma cruzi fatty acid elongase, putative 0.0378 1 1
Brugia malayi MH1 domain containing protein 0.0005 0.0027 0.0027
Echinococcus multilocularis smad 0.001 0.0141 0.0309
Brugia malayi MH2 domain containing protein 0.001 0.0141 0.0141
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0054 0.1321 0.2889
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.011 0.024
Loa Loa (eye worm) GNS1/SUR4 family protein 0.0076 0.1929 0.1929
Loa Loa (eye worm) hypothetical protein 0.0175 0.4574 0.4574
Loa Loa (eye worm) hypothetical protein 0.0175 0.4574 0.4574
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0141 0.0732
Loa Loa (eye worm) hypothetical protein 0.0005 0.0027 0.0027
Echinococcus multilocularis muscleblind protein 1 0.0175 0.4574 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 56.2341 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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