Detailed information for compound 1454100

Basic information

Technical information
  • TDR Targets ID: 1454100
  • Name: N-(2-fluorophenyl)-2-[(7-oxo-2-thiophen-2-yl- 6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfany l]acetamide
  • MW: 401.438 | Formula: C17H12FN5O2S2
  • H donors: 2 H acceptors: 2 LogP: 2.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccccc1F)CSc1nc(nc2n1[nH]c(=O)c2)c1cccs1
  • InChi: 1S/C17H12FN5O2S2/c18-10-4-1-2-5-11(10)19-15(25)9-27-17-21-16(12-6-3-7-26-12)20-13-8-14(24)22-23(13)17/h1-8H,9H2,(H,19,25)(H,22,24)
  • InChiKey: NNIOZCVUFRHUJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-fluorophenyl)-2-[[7-oxo-2-(2-thienyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]sulfanyl]acetamide
  • N-(2-fluorophenyl)-2-[[7-oxo-2-(2-thienyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]thio]acetamide
  • N-(2-fluorophenyl)-2-[[7-keto-2-(2-thienyl)-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl]thio]acetamide
  • N-(2-fluorophenyl)-2-[(7-oxo-2-thiophen-2-yl-6H-pyrazolo[5,1-f][1,3,5]triazin-4-yl)sulfanyl]ethanamide
  • G199-1887
  • NCGC00128805-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0364 0.3056 0.3056
Mycobacterium leprae Probable lipase LipE 0.0043 0.0226 0.5
Echinococcus multilocularis protein prenyltransferase alpha subunit 0.0091 0.0643 0.1562
Schistosoma mansoni hypothetical protein 0.0364 0.3056 0.4479
Leishmania major hypothetical protein, conserved 0.0043 0.0226 0.25
Loa Loa (eye worm) isocitrate dehydrogenase 0.0083 0.0578 0.0549
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.035 0.2934 0.7399
Loa Loa (eye worm) hypothetical protein 0.0786 0.6786 0.6776
Toxoplasma gondii hypothetical protein 0.0259 0.2132 1
Echinococcus granulosus GPCR family 2 0.0364 0.3056 0.771
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0083 0.0578 0.1395
Echinococcus granulosus geranylgeranyl transferase type 2 subunit alpha 0.0091 0.0643 0.1562
Loa Loa (eye worm) TAR-binding protein 0.0465 0.3955 0.3936
Brugia malayi isocitrate dehydrogenase 0.0083 0.0578 0.0578
Trypanosoma cruzi hypothetical protein, conserved 0.0091 0.0643 1
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0205 0.1651 0.1678
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0091 0.0643 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0226 0.0499
Loa Loa (eye worm) hypothetical protein 0.0028 0.0087 0.0057
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0364 0.3056 0.771
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0226 0.0498
Echinococcus granulosus tar DNA binding protein 0.0465 0.3955 1
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.035 0.2934 0.2912
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0226 0.0196
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0083 0.0578 0.1699
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0226 0.0498
Onchocerca volvulus 0.0043 0.0226 0.0203
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0226 0.0289
Loa Loa (eye worm) hypothetical protein 0.035 0.2934 0.2912
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.035 0.2934 0.2934
Toxoplasma gondii ABC1 family protein 0.0043 0.0226 0.068
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0083 0.0578 0.8822
Onchocerca volvulus 0.1114 0.9686 1
Schistosoma mansoni hypothetical protein 0.0043 0.0226 0.0289
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0083 0.0578 0.081
Brugia malayi vab-3 gene. 0.0021 0.003 0.003
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.2297 1
Onchocerca volvulus 0.0043 0.0226 0.0203
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0226 0.25
Brugia malayi RNA recognition motif domain containing protein 0.0465 0.3955 0.3955
Loa Loa (eye worm) hypothetical protein 0.0043 0.0226 0.0196
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.035 0.2934 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0226 0.5
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.035 0.2934 0.4298
Plasmodium vivax protein prenyltransferase alpha subunit, putative 0.0091 0.0643 0.1955
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0091 0.0643 0.0907
Trypanosoma brucei hypothetical protein, conserved 0.0091 0.0643 1
Brugia malayi beta-lactamase family protein 0.0043 0.0226 0.0226
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0083 0.0578 0.1725
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0364 0.3056 0.771
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0083 0.0578 0.8822
Brugia malayi Latrophilin receptor protein 2 0.0364 0.3056 0.3056
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0083 0.0578 0.1395
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.017 0.134 0.1939
Echinococcus multilocularis isocitrate dehydrogenase 0.0083 0.0578 0.1395
Brugia malayi N-terminal motif family protein 0.0205 0.1651 0.1651
Brugia malayi paired box pox-meso protein 0.0021 0.003 0.003
Schistosoma mansoni tar DNA-binding protein 0.0465 0.3955 0.5809
Schistosoma mansoni hypothetical protein 0.0364 0.3056 0.4479
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0083 0.0578 0.1395
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0226 0.029
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.0091 0.0643 0.0615
Echinococcus granulosus phosphatidylinositol 5 phosphate 4 kinase type 2 0.017 0.134 0.3338
Brugia malayi 'Paired box' domain containing protein 0.0021 0.003 0.003
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.035 0.2934 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.035 0.2934 1
Echinococcus granulosus protein prenyltransferase alpha subunit 0.0091 0.0643 0.1562
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0091 0.0643 1
Trypanosoma cruzi protein farnesyltransferase alpha subunit, putative 0.0091 0.0643 1
Loa Loa (eye worm) pax transcription factor protein 2 0.1114 0.9686 0.9685
Brugia malayi paired box protein 0.0021 0.003 0.003
Schistosoma mansoni hypothetical protein 0.0786 0.6786 1
Trypanosoma cruzi hypothetical protein, conserved 0.0091 0.0643 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.035 0.2934 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0226 0.0226
Schistosoma mansoni hypothetical protein 0.0364 0.3056 0.4479
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0364 0.3056 0.771
Brugia malayi Protein prenyltransferase alpha subunit repeat containing protein 0.0091 0.0643 0.0643
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0083 0.0578 0.8822
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0083 0.0578 0.1395
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1149 1 1
Brugia malayi Pip kinase protein 2 0.017 0.134 0.134
Brugia malayi hypothetical protein 0.0028 0.0087 0.0087
Trypanosoma brucei protein farnesyltransferase alpha subunit, putative 0.0091 0.0643 1
Schistosoma mansoni tar DNA-binding protein 0.0465 0.3955 0.5809
Loa Loa (eye worm) hypothetical protein 0.0043 0.0226 0.0196
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0465 0.3955 0.3936
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0226 0.029
Toxoplasma gondii isocitrate dehydrogenase 0.0083 0.0578 0.24
Brugia malayi Isocitrate dehydrogenase 0.0083 0.0578 0.0578
Brugia malayi Gooseberry protein 0.0021 0.003 0.003
Schistosoma mansoni phosphatidylinositol-4-phosphate 5-kinase type II 0.017 0.134 0.1939
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.035 0.2934 1
Brugia malayi 'Paired box' domain containing protein 0.0021 0.003 0.003
Mycobacterium ulcerans beta-lactamase 0.0043 0.0226 0.5
Schistosoma mansoni tar DNA-binding protein 0.0465 0.3955 0.5809
Loa Loa (eye worm) hypothetical protein 0.0364 0.3056 0.3035
Schistosoma mansoni hypothetical protein 0.0364 0.3056 0.4479
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0083 0.0578 0.8822
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.035 0.2934 0.7399
Brugia malayi latrophilin 2 splice variant baaae 0.0786 0.6786 0.6786
Brugia malayi RNA binding protein 0.0465 0.3955 0.3955
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0226 0.25
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.0091 0.0643 0.1541
Onchocerca volvulus 0.017 0.134 0.1357
Brugia malayi hypothetical protein 0.0043 0.0226 0.0226
Loa Loa (eye worm) hypothetical protein 0.0043 0.0226 0.0196
Loa Loa (eye worm) hypothetical protein 0.017 0.134 0.1314
Onchocerca volvulus 0.0043 0.0226 0.0203
Schistosoma mansoni tar DNA-binding protein 0.0465 0.3955 0.5809
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0083 0.0578 0.1395
Loa Loa (eye worm) hypothetical protein 0.0043 0.0226 0.0196
Brugia malayi Calcitonin receptor-like protein seb-1 0.1149 1 1
Brugia malayi beta-lactamase 0.0043 0.0226 0.0226
Loa Loa (eye worm) beta-lactamase 0.0043 0.0226 0.0196
Loa Loa (eye worm) hypothetical protein 0.0205 0.1651 0.1625
Loa Loa (eye worm) hypothetical protein 0.1149 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0226 0.25
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0083 0.0578 0.8822
Trypanosoma cruzi Protein prenyltransferase alpha subunit repeat, putative 0.0091 0.0643 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0226 0.0196
Echinococcus multilocularis phosphatidylinositol 5 phosphate 4 kinase type 2 0.017 0.134 0.3338
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0364 0.3056 0.771
Loa Loa (eye worm) latrophilin receptor protein 2 0.0364 0.3056 0.3035
Toxoplasma gondii isocitrate dehydrogenase 0.0083 0.0578 0.24
Brugia malayi Pax transcription factor protein 2 0.1114 0.9686 0.9686
Mycobacterium ulcerans lipase LipD 0.0043 0.0226 0.5
Plasmodium falciparum geranylgeranyl transferase type-2 subunit alpha, putative 0.0091 0.0643 0.1955
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0259 0.2132 0.704
Schistosoma mansoni tar DNA-binding protein 0.0465 0.3955 0.5809
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0226 0.0499
Giardia lamblia Rab geranylgeranyltransferase 0.035 0.2934 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0226 0.0489
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0226 0.5
Entamoeba histolytica Rab geranylgeranyltransferase alpha subunit, putative 0.0091 0.0643 0.1542
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0083 0.0578 0.1725
Echinococcus multilocularis GPCR, family 2 0.0364 0.3056 0.771
Brugia malayi beta-lactamase family protein 0.0043 0.0226 0.0226
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.035 0.2934 1
Trypanosoma brucei Protein prenyltransferase alpha subunit repeat, putative 0.0091 0.0643 1
Brugia malayi TAR-binding protein 0.0465 0.3955 0.3955
Echinococcus multilocularis tar DNA binding protein 0.0465 0.3955 1
Toxoplasma gondii hypothetical protein 0.0091 0.0643 0.2721
Loa Loa (eye worm) hypothetical protein 0.0043 0.0226 0.0196
Brugia malayi 'Paired box' domain containing protein 0.0021 0.003 0.003
Loa Loa (eye worm) RNA binding protein 0.0465 0.3955 0.3936
Onchocerca volvulus 0.0091 0.0643 0.0635
Loa Loa (eye worm) pip kinase 2 0.017 0.134 0.1314
Mycobacterium ulcerans hypothetical protein 0.0043 0.0226 0.5
Echinococcus multilocularis geranylgeranyl transferase type 2 subunit alpha 0.0091 0.0643 0.1562
Leishmania major protein farnesyltransferase alpha subunit, putative 0.0091 0.0643 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0226 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 14.1254 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485290, AID485312, AID504464, AID504474] 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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