Detailed information for compound 1524319

Basic information

Technical information
  • TDR Targets ID: 1524319
  • Name: N-(1-cyanocyclohexyl)-2-[3-(2-methoxyethyl)-4 -oxoquinazolin-2-yl]sulfanylacetamide
  • MW: 400.495 | Formula: C20H24N4O3S
  • H donors: 1 H acceptors: 3 LogP: 2.41 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2c(c1=O)cccc2
  • InChi: 1S/C20H24N4O3S/c1-27-12-11-24-18(26)15-7-3-4-8-16(15)22-19(24)28-13-17(25)23-20(14-21)9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-13H2,1H3,(H,23,25)
  • InChiKey: ZIONZBVMEWHTAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(1-cyanocyclohexyl)-2-[3-(2-methoxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-acetamide
  • N-(1-cyanocyclohexyl)-2-[[3-(2-methoxyethyl)-4-oxo-2-quinazolinyl]thio]acetamide
  • N-(1-cyanocyclohexyl)-2-[[4-keto-3-(2-methoxyethyl)quinazolin-2-yl]thio]acetamide
  • N-(1-cyanocyclohexyl)-2-[3-(2-methoxyethyl)-4-oxo-quinazolin-2-yl]sulfanyl-ethanamide
  • T5345442

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens flap structure-specific endonuclease 1 Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium vivax flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Leishmania major flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Babesia bovis XPG N-terminal domain and XPG I-region domain containing protein Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Giardia lamblia Flap structure-specific endonuclease Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium berghei flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma brucei gambiense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania infantum flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Cryptosporidium parvum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium falciparum flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma japonicum ko:K04799 flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Theileria parva flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Entamoeba histolytica Flap nuclease, putative Get druggable targets OG5_127472 All targets in OG5_127472
Loa Loa (eye worm) flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Neospora caninum flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Trypanosoma congolense flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Schistosoma mansoni flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium yoelii flap endonuclease-1-related Get druggable targets OG5_127472 All targets in OG5_127472
Toxoplasma gondii flap structure-specific endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania donovani flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Trichomonas vaginalis flap endonuclease-1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus multilocularis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Plasmodium knowlesi flap endonuclease 1, putative Get druggable targets OG5_127472 All targets in OG5_127472
Brugia malayi Flap endonuclease-1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania mexicana flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
Cryptosporidium hominis flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Echinococcus granulosus flap endonuclease 1 Get druggable targets OG5_127472 All targets in OG5_127472
Leishmania braziliensis flap endonuclease-1 (FEN-1), putative Get druggable targets OG5_127472 All targets in OG5_127472
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei exonuclease, putative flap structure-specific endonuclease 1 380 aa 322 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0035 0.1012 0.5
Giardia lamblia Flap structure-specific endonuclease 0.0031 0.0896 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0035 0.1012 0.1423
Loa Loa (eye worm) hypothetical protein 0.0035 0.1012 0.1155
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8758 1
Echinococcus granulosus carboxylesterase 5A 0.0205 0.7113 1
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0031 0.0896 0.8449
Entamoeba histolytica Flap nuclease, putative 0.0031 0.0896 1
Echinococcus multilocularis flap endonuclease 1 0.0031 0.0896 0.126
Loa Loa (eye worm) hypothetical protein 0.0035 0.1012 0.1155
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.106 0.1491
Echinococcus granulosus acetylcholinesterase 0.0205 0.7113 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0205 0.7113 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.1013 0.1424
Echinococcus granulosus para nitrobenzyl esterase 0.0035 0.1012 0.1423
Brugia malayi hypothetical protein 0.0035 0.1012 0.1155
Brugia malayi Carboxylesterase family protein 0.0035 0.1012 0.1155
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0035 0.1012 0.1012
Echinococcus multilocularis BC026374 protein (S09 family) 0.0035 0.1012 0.1423
Loa Loa (eye worm) carboxylesterase 0.0205 0.7113 0.8122
Loa Loa (eye worm) hypothetical protein 0.0035 0.1012 0.1155
Loa Loa (eye worm) hypothetical protein 0.0205 0.7113 0.8122
Echinococcus multilocularis neuroligin 0.0035 0.1012 0.1423
Brugia malayi Pre-SET motif family protein 0.0036 0.106 0.1211
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.106 0.1491
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.106 0.1491
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.106 0.1491
Loa Loa (eye worm) hypothetical protein 0.0035 0.1012 0.1155
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0031 0.0896 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0035 0.1012 0.1423
Echinococcus multilocularis carboxylesterase 5A 0.0205 0.7113 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0035 0.1012 0.1423
Brugia malayi Pre-SET motif family protein 0.0251 0.8758 1
Echinococcus multilocularis acetylcholinesterase 0.0205 0.7113 1
Brugia malayi Carboxylesterase family protein 0.0035 0.1012 0.1155
Brugia malayi Carboxylesterase family protein 0.0035 0.1012 0.1155
Schistosoma mansoni neuroligin 3 (S09 family) 0.0035 0.1012 0.1423
Loa Loa (eye worm) hypothetical protein 0.0205 0.7113 0.8122
Brugia malayi Flap endonuclease-1 0.0031 0.0896 0.1023
Plasmodium vivax SET domain protein, putative 0.0036 0.106 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0035 0.1012 0.5
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.106 0.1491
Brugia malayi Carboxylesterase family protein 0.0205 0.7113 0.8122
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.106 1
Plasmodium vivax flap endonuclease 1, putative 0.0031 0.0896 0.8449
Echinococcus multilocularis acetylcholinesterase 0.0205 0.7113 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.106 0.1211
Trichomonas vaginalis set domain proteins, putative 0.0286 1 1
Schistosoma mansoni acetylcholinesterase 0.0035 0.1012 0.1423
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0035 0.1012 0.1423
Brugia malayi Carboxylesterase family protein 0.0035 0.1012 0.1155
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.106 0.1491
Schistosoma mansoni flap endonuclease-1 0.0028 0.0788 0.1108
Schistosoma mansoni gliotactin 0.0035 0.1012 0.1423
Mycobacterium ulcerans carboxylesterase, LipT 0.0035 0.1012 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.1012 0.1155
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0035 0.1012 0.1423
Echinococcus multilocularis para nitrobenzyl esterase 0.0035 0.1012 0.1423
Loa Loa (eye worm) hypothetical protein 0.0035 0.1012 0.1155
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.106 0.1491
Loa Loa (eye worm) flap endonuclease-1 0.0031 0.0896 0.1023
Plasmodium falciparum flap endonuclease 1 0.0031 0.0896 1
Echinococcus granulosus BC026374 protein S09 family 0.0035 0.1012 0.1423
Echinococcus granulosus neuroligin 0.0035 0.1012 0.1423
Trichomonas vaginalis spcc417.12 protein, putative 0.0035 0.1012 0.1012
Loa Loa (eye worm) acetylcholinesterase 1 0.0205 0.7113 0.8122
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0035 0.1012 0.1423
Loa Loa (eye worm) carboxylesterase 0.0035 0.1012 0.1155
Mycobacterium tuberculosis Carboxylesterase LipT 0.0035 0.1012 0.5
Brugia malayi Carboxylesterase family protein 0.0205 0.7113 0.8122
Echinococcus granulosus acetylcholinesterase 0.0205 0.7113 1
Loa Loa (eye worm) carboxylesterase 0.0035 0.1012 0.1155
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0031 0.0896 1
Trichomonas vaginalis flap endonuclease-1, putative 0.0031 0.0896 0.0896
Echinococcus granulosus flap endonuclease 1 0.0031 0.0896 0.126
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0031 0.0896 1
Onchocerca volvulus 0.0036 0.106 0.0054
Loa Loa (eye worm) hypothetical protein 0.0035 0.1012 0.1155

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1778 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] 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.

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