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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.