Detailed information for compound 1535214

Basic information

Technical information
  • TDR Targets ID: 1535214
  • Name: 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,5-a ]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylme thyl)acetamide
  • MW: 411.501 | Formula: C19H17N5O2S2
  • H donors: 1 H acceptors: 4 LogP: 2.56 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCn1c2nnc(n2c2c(c1=O)cccc2)SCC(=O)NCc1cccs1
  • InChi: 1S/C19H17N5O2S2/c1-2-9-23-17(26)14-7-3-4-8-15(14)24-18(23)21-22-19(24)28-12-16(25)20-11-13-6-5-10-27-13/h2-8,10H,1,9,11-12H2,(H,20,25)
  • InChiKey: BZCQNXSXAOPMHE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]-N-(2-thienylmethyl)acetamide
  • 2-[(4-allyl-5-oxo-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)thio]-N-(2-thienylmethyl)acetamide
  • 2-[(4-allyl-5-keto-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)thio]-N-(2-thienylmethyl)acetamide
  • 2-[(5-oxo-4-prop-2-enyl-[1,2,4]triazolo[4,5-a]quinazolin-1-yl)sulfanyl]-N-(thiophen-2-ylmethyl)ethanamide
  • MLS000055251
  • SMR000061769
  • ZINC03258642
  • T0511-5354

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0065 0.2508 0.292
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0068 0.264 0.3073
Schistosoma mansoni hypothetical protein 0.0068 0.264 0.2428
Echinococcus multilocularis lamin 0.0028 0.0732 0.0852
Brugia malayi hypothetical protein 0.0172 0.7691 0.894
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0068 0.264 0.2998
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6327 0.7363
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0732 0.0852
Echinococcus granulosus lamin 0.0028 0.0732 0.0852
Brugia malayi Calcitonin receptor-like protein seb-1 0.0095 0.3968 0.456
Echinococcus granulosus lamin dm0 0.0028 0.0732 0.0852
Schistosoma mansoni fusion 0.0068 0.264 0.2428
Echinococcus granulosus Zinc finger RanBP2 type 0.0068 0.264 0.3073
Brugia malayi intermediate filament protein 0.0028 0.0732 0.0752
Brugia malayi SWIB/MDM2 domain containing protein 0.0191 0.8592 1
Onchocerca volvulus 0.0034 0.102 0.1188
Echinococcus granulosus single minded 2 0.0038 0.1193 0.1389
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0191 0.8592 1
Schistosoma mansoni hypothetical protein 0.0191 0.8592 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.264 0.3073
Echinococcus multilocularis zinc finger protein Ran binding 0.0068 0.264 0.3073
Plasmodium vivax hypothetical protein, conserved 0.0191 0.8592 1
Chlamydia trachomatis SWIB complex protein 0.0191 0.8592 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0034 0.102 0.1188
Onchocerca volvulus 0.0068 0.264 0.3073
Brugia malayi bHLH-PAS transcription factor 0.0038 0.1193 0.1296
Loa Loa (eye worm) hypothetical protein 0.0172 0.7691 0.8951
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0153 0.6758 0.7667
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0045 0.1531 0.0675
Schistosoma mansoni RNA binding protein 0.0068 0.264 0.2428
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0191 0.8592 1
Echinococcus granulosus SWI:SNF matrix associated 0.0191 0.8592 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.264 0.3073
Plasmodium falciparum zinc finger Ran-binding domain-containing protein 2, putative 0.0068 0.264 0.1782
Trypanosoma cruzi WLM domain containing protein, putative 0.0068 0.264 1
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0068 0.264 0.3073
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2456 1
Echinococcus granulosus zinc finger protein Ran binding 0.0068 0.264 0.3073
Echinococcus granulosus GPCR family 2 0.003 0.0814 0.0948
Brugia malayi beta-lactamase family protein 0.0034 0.102 0.1092
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0068 0.264 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0732 0.0852
Schistosoma mansoni hypothetical protein 0.0055 0.1996 0.1608
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0191 0.8592 1
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.102 0.3865
Echinococcus multilocularis musashi 0.0028 0.0732 0.0852
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0068 0.264 0.3073
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0191 0.8592 1
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2456 0.2193
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0.264 1
Onchocerca volvulus 0.0038 0.1193 0.1389
Schistosoma mansoni hypothetical protein 0.003 0.0814 0.0105
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0153 0.6758 0.7865
Entamoeba histolytica acetyltransferase, GNAT family 0.0041 0.135 0.5
Loa Loa (eye worm) beta-lactamase 0.0034 0.102 0.1188
Brugia malayi beta-lactamase 0.0034 0.102 0.1092
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0034 0.102 0.1092
Brugia malayi beta-lactamase family protein 0.0034 0.102 0.1092
Trichomonas vaginalis conserved hypothetical protein 0.0191 0.8592 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.102 0.1188
Onchocerca volvulus 0.0034 0.102 0.1188
Echinococcus multilocularis SWI:SNF matrix associated 0.0191 0.8592 1
Giardia lamblia Histone acetyltransferase GCN5 0.0041 0.135 0.5
Leishmania major hypothetical protein, conserved 0.0068 0.264 1
Schistosoma mansoni aryl hydrocarbon receptor 0.0051 0.1839 0.1409
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0068 0.264 0.2139
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0068 0.264 0.2998
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0045 0.1531 0.0675
Trichomonas vaginalis D-aminoacylase, putative 0.0034 0.102 0.1188
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0095 0.3968 0.456
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0068 0.264 0.2998
Trypanosoma brucei hypothetical protein, conserved 0.0068 0.264 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.003 0.0814 0.0948
Onchocerca volvulus 0.0028 0.0732 0.0852
Trichomonas vaginalis esterase, putative 0.0034 0.102 0.1188
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0068 0.264 0.2998
Onchocerca volvulus 0.0034 0.102 0.1188
Loa Loa (eye worm) hypothetical protein 0.003 0.0814 0.0948
Schistosoma mansoni hypothetical protein 0.0065 0.2508 0.226
Loa Loa (eye worm) hypoxia-induced factor 1 0.0159 0.7045 0.82
Loa Loa (eye worm) brahma associated protein 0.0191 0.8592 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0064 0.2456 0.1599
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0.264 1
Brugia malayi MH2 domain containing protein 0.0144 0.6327 0.7335
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.003 0.0814 0.0948
Schistosoma mansoni TRABID protein (C64 family) 0.0068 0.264 0.2428
Echinococcus granulosus histone acetyltransferase KAT2B 0.0149 0.655 0.7624
Brugia malayi hypoxia-induced factor 1 0.0159 0.7045 0.818
Mycobacterium ulcerans putative regulatory protein 0.0038 0.1193 0.1204
Schistosoma mansoni hypothetical protein 0.0191 0.8592 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0064 0.2456 0.9301
Trichomonas vaginalis penicillin-binding protein, putative 0.0034 0.102 0.1188
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0014 0.0019 0.0022
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0732 0.0752
Onchocerca volvulus 0.0068 0.264 0.3073
Toxoplasma gondii aldehyde dehydrogenase 0.0064 0.2456 0.1896
Trichomonas vaginalis bromodomain-containing protein, putative 0.0045 0.1531 0.1782
Leishmania major hypothetical protein, conserved 0.0068 0.264 1
Brugia malayi brahma associated protein 60 kDa 0.0191 0.8592 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0045 0.1531 0.1782
Loa Loa (eye worm) hypothetical protein 0.0068 0.264 0.3073
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0068 0.264 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0068 0.264 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0019 0.0022
Schistosoma mansoni hypothetical protein 0.003 0.0814 0.0105
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0068 0.264 1
Brugia malayi YY1-associated factor 2 0.0068 0.264 0.2998
Brugia malayi latrophilin 2 splice variant baaae 0.0065 0.2508 0.2843
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0191 0.8592 1
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0191 0.8592 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0092 0.0107
Brugia malayi PAS domain containing protein 0.0051 0.1839 0.2055
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.003 0.0814 0.0948
Echinococcus multilocularis beta LACTamase domain containing family member 0.0034 0.102 0.1188
Echinococcus multilocularis SWI:SNF matrix associated 0.0191 0.8592 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.102 0.1188
Loa Loa (eye worm) hypothetical protein 0.0034 0.102 0.1188
Loa Loa (eye worm) latrophilin receptor protein 2 0.003 0.0814 0.0948
Trichomonas vaginalis penicillin-binding protein, putative 0.0034 0.102 0.1188
Echinococcus granulosus ring and YY1 binding protein 0.0068 0.264 0.3073
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0068 0.264 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0045 0.1531 0.0675
Echinococcus multilocularis GPCR, family 2 0.003 0.0814 0.0948
Brugia malayi Latrophilin receptor protein 2 0.003 0.0814 0.0849
Brugia malayi brahma associated protein 60 kDa 0.0191 0.8592 1
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0068 0.264 0.3073
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0068 0.264 1
Leishmania major hypothetical protein, conserved 0.0068 0.264 1
Schistosoma mansoni hypothetical protein 0.0191 0.8592 1
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0191 0.8592 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.102 0.1188
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.003 0.0814 0.0948
Leishmania major hypothetical protein, conserved 0.0068 0.264 1
Schistosoma mansoni hypothetical protein 0.003 0.0814 0.0105
Echinococcus multilocularis lamin dm0 0.0028 0.0732 0.0852
Loa Loa (eye worm) hypothetical protein 0.0034 0.102 0.1188
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.102 0.0367
Chlamydia trachomatis DNA topoisomerase I 0.0191 0.8592 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.003 0.0814 0.0849
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0732 0.0852
Loa Loa (eye worm) hypothetical protein 0.0068 0.264 0.3073
Echinococcus multilocularis SWI:SNF matrix associated 0.0191 0.8592 1
Leishmania major hypothetical protein, conserved 0.0034 0.102 0.3865
Schistosoma mansoni hypothetical protein 0.003 0.0814 0.0105
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0095 0.3968 0.4619
Onchocerca volvulus 0.0028 0.0732 0.0852
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2456 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0191 0.8592 1
Trichomonas vaginalis D-aminoacylase, putative 0.0034 0.102 0.1188
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0068 0.264 1
Schistosoma mansoni brg-1 associated factor 0.0191 0.8592 1
Echinococcus granulosus intermediate filament protein 0.0028 0.0732 0.0852
Loa Loa (eye worm) hypothetical protein 0.0095 0.3968 0.4619
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0064 0.2456 0.2858
Onchocerca volvulus 0.0191 0.8592 1
Schistosoma mansoni zinc finger protein 0.0068 0.264 0.2428
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0064 0.2456 0.2858
Echinococcus granulosus beta LACTamase domain containing family member 0.0034 0.102 0.1188
Echinococcus granulosus histone acetyltransferase KAT2B 0.0045 0.1531 0.1782
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0034 0.102 0.0367
Echinococcus multilocularis transfer RNA-Lys 0.0038 0.1193 0.1389
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0014 0.0019 0.0022
Trichomonas vaginalis D-aminoacylase, putative 0.0034 0.102 0.1188
Loa Loa (eye worm) acetyltransferase 0.0153 0.6758 0.7865
Loa Loa (eye worm) hypothetical protein 0.0034 0.102 0.1188
Loa Loa (eye worm) hypothetical protein 0.0068 0.264 0.3073
Toxoplasma gondii ran binding protein 0.0068 0.264 0.2139
Onchocerca volvulus 0.0068 0.264 0.3073
Mycobacterium leprae conserved hypothetical protein 0.0034 0.102 1
Onchocerca volvulus 0.0068 0.264 0.3073
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0.264 1
Mycobacterium leprae Probable lipase LipE 0.0034 0.102 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0064 0.2456 1
Trypanosoma brucei hypothetical protein, conserved 0.0068 0.264 1
Schistosoma mansoni single-minded 0.0051 0.1839 0.1409
Schistosoma mansoni aldehyde dehydrogenase 0.0064 0.2456 0.2193
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6327 0.7363
Leishmania major hypothetical protein, conserved 0.0068 0.264 1
Loa Loa (eye worm) hypothetical protein 0.0028 0.0707 0.0822
Echinococcus multilocularis ring and YY1 binding protein 0.0068 0.264 0.3073
Brugia malayi acetyltransferase, GNAT family protein 0.0153 0.6758 0.7842
Trypanosoma cruzi hypothetical protein, conserved 0.0034 0.102 0.3865
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0068 0.264 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human neutrophil elastase using N-MeOSuc-Ala-Ala-Pro-Val-p-nitroanilide as substrate incubated for 30 mins prior to substrate addition measured for 60 mins by chromogenic 96 well microplate assay ChEMBL. No reference
Potency (functional) 0.1995 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 10.4179 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) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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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