Detailed information for compound 1449300

Basic information

Technical information
  • TDR Targets ID: 1449300
  • Name: ethyl 2-(4,8-dimethylquinazolin-2-yl)sulfanyl acetate
  • MW: 276.354 | Formula: C14H16N2O2S
  • H donors: 0 H acceptors: 3 LogP: 3.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CSc1nc(C)c2c(n1)c(C)ccc2
  • InChi: 1S/C14H16N2O2S/c1-4-18-12(17)8-19-14-15-10(3)11-7-5-6-9(2)13(11)16-14/h5-7H,4,8H2,1-3H3
  • InChiKey: IRYOFRAXAIMIPP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4,8-dimethyl-2-quinazolinyl)thio]acetic acid ethyl ester
  • 2-[(4,8-dimethylquinazolin-2-yl)thio]acetic acid ethyl ester
  • ethyl 2-(4,8-dimethylquinazolin-2-yl)sulfanylethanoate
  • ZINC00502566
  • SMR000431375
  • (4,8-Dimethyl-quinazolin-2-ylsulfanyl)-acetic acid ethyl ester
  • MLS000768073
  • STOCK1S-79802

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family 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
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase 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
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III 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
Cryptosporidium parvum conserved hypothetical protein 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
Theileria parva hypothetical 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
Neospora caninum hypothetical protein 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
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein 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
Schistosoma mansoni ap endonuclease 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
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein 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
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 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
Trypanosoma cruzi apurinic/apyrimidinic 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
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease 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 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
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, 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
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, 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
Treponema pallidum exodeoxyribonuclease (exoA) 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
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
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 Clan SB, family S8, subtilisin-like serine peptidase 0.0035 0.0937 0.1859
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0029 0.0656 0.0923
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Schistosoma mansoni lamin 0.0026 0.0532 0.0194
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.015 0.5952 0.7101
Echinococcus granulosus furin 0.015 0.5952 1
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0091 0.3376 0.6966
Leishmania major T-complex protein 1, beta subunit, putative 0.0024 0.0415 0.3294
Schistosoma mansoni hypothetical protein 0.0202 0.8227 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0035 0.0937 0.1859
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0486 1
Onchocerca volvulus 0.0026 0.0532 0.5
Brugia malayi endoprotease bli-4 precursor 0.015 0.5952 0.5952
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Loa Loa (eye worm) hypothetical protein 0.015 0.5952 0.6075
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0238 0.9796 1
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0035 0.0937 0.1859
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0091 0.3376 0.5378
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0532 0.0543
Brugia malayi celfurPC protein 0.0121 0.4682 0.4682
Echinococcus granulosus lamin dm0 0.0026 0.0532 0.0273
Brugia malayi Nuclear hormone receptor-like 1 0.0238 0.9796 0.9796
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0035 0.0937 0.1859
Echinococcus multilocularis 0.0121 0.4682 1
Loa Loa (eye worm) hypothetical protein 0.0025 0.0486 0.0496
Schistosoma mansoni lamin 0.0026 0.0532 0.0194
Echinococcus multilocularis Furin 1 0.0035 0.0937 0.1295
Brugia malayi proprotein convertase 2 0.0094 0.3512 0.3512
Echinococcus multilocularis neuroendocrine convertase 2 0.0094 0.3512 0.7281
Trypanosoma cruzi T-complex protein 1, beta subunit, putative 0.0024 0.0415 0.3294
Brugia malayi hypothetical protein 0.0025 0.0486 0.0486
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0486 0.0136
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.038 0.0387
Giardia lamblia High cysteine membrane protein Group 2 0.0056 0.1826 1
Echinococcus multilocularis lamin dm0 0.0026 0.0532 0.0354
Plasmodium vivax T-complex protein 1 subunit beta, putative 0.0024 0.0415 0.3294
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Trypanosoma brucei T-complex protein 1, beta subunit, putative 0.0024 0.0415 0.0045
Schistosoma mansoni intermediate filament proteins 0.0026 0.0532 0.0194
Echinococcus multilocularis lamin 0.0026 0.0532 0.0354
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0486 1
Onchocerca volvulus 0.0026 0.0532 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0486 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0094 0.3512 0.3512
Plasmodium falciparum T-complex protein 1 subunit beta 0.0024 0.0415 0.3294
Loa Loa (eye worm) hypothetical protein 0.0026 0.0511 0.0522
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0532 0.0532
Brugia malayi Nuclear hormone receptor-like 1 0.0238 0.9796 0.9796
Trypanosoma brucei RNA helicase, putative 0.0202 0.8227 1
Giardia lamblia Furin precursor putative serine protease 0.0029 0.0656 0.1913
Leishmania major hypothetical protein, conserved 0.0025 0.0486 1
Echinococcus multilocularis musashi 0.0026 0.0532 0.0354
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0035 0.0937 0.1859
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0486 1
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0024 0.0415 0.0045
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.038 0.5
Loa Loa (eye worm) endoprotease bli-4 0.015 0.5952 0.6075
Echinococcus granulosus Furin 1 0.0035 0.0937 0.1
Schistosoma mansoni hypothetical protein 0.0029 0.0656 0.0353
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0091 0.3376 1
Loa Loa (eye worm) T-complex protein 1 0.0024 0.0415 0.0423
Schistosoma mansoni furin-1 (S08 family) 0.0065 0.2242 0.2373
Loa Loa (eye worm) hypothetical protein 0.0237 0.9772 0.9975
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0091 0.3376 1
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Entamoeba histolytica T-complex protein 1 beta subunit, putative 0.0024 0.0415 1
Trichomonas vaginalis chaperonin, putative 0.0024 0.0415 0.0117
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0415 0.0415
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.038 0.038
Toxoplasma gondii t-complex protein beta subunit 0.0024 0.0415 0.3294
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0486 1
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0035 0.0937 0.071
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0024 0.0415 0.0045
Loa Loa (eye worm) proprotein convertase 2 0.0035 0.0937 0.0956
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0532 0.0543
Echinococcus granulosus chaperonin containing TCP1 subunit 2 beta 0.0024 0.0415 0.0063
Brugia malayi T-complex protein 1, beta subunit 0.0024 0.0415 0.0415
Trichomonas vaginalis chaperonin-60kD, ch60, putative 0.0024 0.0415 0.0117
Echinococcus granulosus neuroendocrine convertase 2 0.0094 0.3512 0.5622
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0486 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.1961 0.2002
Schistosoma mansoni chaperonin containing t-complex protein 1 beta subunit tcpb 0.0024 0.0415 0.0045
Giardia lamblia TCP-1 chaperonin subunit beta 0.0024 0.0415 0.0243
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.038 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Brugia malayi intermediate filament protein 0.0026 0.0532 0.0532
Echinococcus granulosus intermediate filament protein 0.0026 0.0532 0.0273
Trichomonas vaginalis hypothetical protein 0.0029 0.0656 0.0923
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0029 0.0656 0.0923
Treponema pallidum exodeoxyribonuclease (exoA) 0.0023 0.038 0.5
Echinococcus granulosus lamin 0.0026 0.0532 0.0273
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0035 0.0937 0.1859
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.038 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0532 0.0543
Echinococcus multilocularis chaperonin containing TCP1, subunit 2 (beta) 0.0024 0.0415 0.0082
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0029 0.0656 0.0923
Trichomonas vaginalis conserved hypothetical protein 0.0029 0.0656 0.0923
Brugia malayi hypothetical protein 0.0016 0.0096 0.0096

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.6858 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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 (binding) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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