Detailed information for compound 1384749

Basic information

Technical information
  • TDR Targets ID: 1384749
  • Name: ZINC00159713
  • MW: 261.275 | Formula: C12H8FN3OS
  • H donors: 0 H acceptors: 2 LogP: 2.43 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)n1c(S)nnc1c1ccco1
  • InChi: 1S/C12H8FN3OS/c13-8-3-5-9(6-4-8)16-11(14-15-12(16)18)10-2-1-7-17-10/h1-7H,(H,15,18)
  • InChiKey: PPNZOANCKIFFNU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Trypanosoma brucei hypothetical protein, conserved Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Leishmania donovani HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Trypanosoma congolense HpcH/HpaI aldolase/citrate lyase family, putative Get druggable targets OG5_146801 All targets in OG5_146801
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_146801 All targets in OG5_146801
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Mycobacterium ulcerans hypothetical protein 0.003 0.0261 0.2005
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.8893 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0506 0.0583
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8681 1
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0506 0.0943
Entamoeba histolytica hypothetical protein 0.0057 0.1302 0.2423
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0998 0.1859
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0164 0.537 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0164 0.537 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0164 0.537 1
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.003 0.0261 0.2005
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, putative 0.0057 0.1302 0.2423
Leishmania major 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.003 0.0261 0.0294
Mycobacterium leprae PROBABLE DEOXYCYTIDINE TRIPHOSPHATE DEAMINASE DCD (DCTP DEAMINASE) 0.0057 0.1302 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0506 0.0943
Mycobacterium ulcerans hypothetical protein 0.003 0.0261 0.2005
Entamoeba histolytica hypothetical protein 0.0164 0.537 1
Wolbachia endosymbiont of Brugia malayi deoxycytidine triphosphate deaminase 0.0057 0.1302 0.2423
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0164 0.537 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1898 0.2186
Loa Loa (eye worm) dUTP diphosphatase 0.0164 0.537 0.6186
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0115 0.3516 0.6548
Echinococcus granulosus dUTP pyrophosphatase 0.0164 0.537 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.0506 0.0943
Mycobacterium tuberculosis Probable citrate (pro-3S)-lyase (beta subunit) CitE (citrase) (citratase) (citritase) (citridesmolase) (citrase aldolase) 0.003 0.0261 0.2005
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0506 0.0943
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0456 0.0849
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0164 0.537 1
Trichomonas vaginalis deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0164 0.537 0.537
Echinococcus granulosus PHD finger protein rhinoceros 0.0035 0.0474 0.0884
Brugia malayi jmjC domain containing protein 0.0115 0.3516 0.405
Trypanosoma cruzi hypothetical protein, conserved 0.0257 0.8893 1
Plasmodium vivax SET domain protein, putative 0.0036 0.0506 0.0943
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0474 0.0884
Trichomonas vaginalis Citrate lyase beta chain, putative 0.003 0.0261 0.0261
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0164 0.537 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0043 0.0756 0.0871
Brugia malayi dUTP diphosphatase 0.0164 0.537 0.6186
Entamoeba histolytica deoxycytidine triphosphate deaminase, putative 0.0057 0.1302 0.2423
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.003 0.0261 0.0294
Brugia malayi Pre-SET motif family protein 0.0251 0.8681 1
Mycobacterium ulcerans citrate (pro-3S)-lyase subunit beta 0.003 0.0261 0.2005
Echinococcus granulosus peregrin 0.0035 0.0474 0.0884
Mycobacterium ulcerans deoxycytidine triphosphate deaminase 0.0057 0.1302 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0035 0.0474 0.0884
Giardia lamblia PHD finger protein 15 0.0035 0.0474 1
Entamoeba histolytica hypothetical protein 0.0107 0.3206 0.5971
Echinococcus granulosus citrate lyase subunit beta protein 0.003 0.0261 0.0486
Echinococcus multilocularis dUTP pyrophosphatase 0.0164 0.537 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0506 0.0943
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0474 0.0884
Leishmania major hypothetical protein, conserved 0.0257 0.8893 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0164 0.537 1
Brugia malayi PHD-finger family protein 0.0035 0.0474 0.0547
Plasmodium falciparum phd finger protein, putative 0.0035 0.0474 0.0884
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0164 0.537 1
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0164 0.537 1
Echinococcus granulosus lysine specific demethylase 5A 0.0043 0.0756 0.1407
Loa Loa (eye worm) hypothetical protein 0.0035 0.0474 0.0547
Echinococcus multilocularis peregrin 0.0035 0.0474 0.0884
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0998 0.1859
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0164 0.537 1
Schistosoma mansoni jumonji domain containing protein 0.0092 0.2616 0.4872
Mycobacterium tuberculosis Probable deoxycytidine triphosphate deaminase Dcd (dCTP deaminase) 0.0057 0.1302 1
Brugia malayi Bromodomain containing protein 0.0035 0.0474 0.0547
Entamoeba histolytica hypothetical protein 0.0164 0.537 1
Echinococcus multilocularis PHD finger protein rhinoceros 0.0035 0.0474 0.0884
Brugia malayi jmjC domain containing protein 0.0043 0.0756 0.0871
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0506 0.0943
Schistosoma mansoni hypothetical protein 0.0035 0.0474 0.0884
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0164 0.537 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase, mitochondrial precursor, putative 0.0164 0.537 1
Brugia malayi Pre-SET motif family protein 0.0036 0.0506 0.0583
Mycobacterium ulcerans citrate lyase beta subunit, CitE_2 0.003 0.0261 0.2005
Onchocerca volvulus 0.0036 0.0506 0.0034
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0756 0.1407
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0506 0.0943
Mycobacterium tuberculosis Conserved protein 0.003 0.0261 0.2005
Schistosoma mansoni jumonji/arid domain-containing protein 0.0043 0.0756 0.1407
Mycobacterium ulcerans deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0057 0.1302 1
Trypanosoma brucei hypothetical protein, conserved 0.0257 0.8893 1
Trypanosoma cruzi 2,4-dihydroxyhept-2-ene-1,7-dioic acid aldolase, putative 0.003 0.0261 0.0294
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0115 0.3516 0.6548
Echinococcus multilocularis citrate lyase subunit beta protein 0.003 0.0261 0.0486
Loa Loa (eye worm) PHD-finger family protein 0.0035 0.0474 0.0547
Entamoeba histolytica hypothetical protein 0.0107 0.3206 0.5971
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0164 0.537 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0043 0.0756 0.1407
Loa Loa (eye worm) hypothetical protein 0.006 0.143 0.1647
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0506 0.0943
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0035 0.0474 0.0884

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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) 8.9125 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.4662 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 562.3413 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] 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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