Detailed information for compound 1293589

Basic information

Technical information
  • TDR Targets ID: 1293589
  • Name: N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]- 4-oxoquinazolin-3-yl]ethyl]acetamide
  • MW: 389.419 | Formula: C19H17F2N3O2S
  • H donors: 1 H acceptors: 2 LogP: 2.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)NCCn1c(SCc2cc(F)ccc2F)nc2c(c1=O)cccc2
  • InChi: 1S/C19H17F2N3O2S/c1-12(25)22-8-9-24-18(26)15-4-2-3-5-17(15)23-19(24)27-11-13-10-14(20)6-7-16(13)21/h2-7,10H,8-9,11H2,1H3,(H,22,25)
  • InChiKey: VXIBNEBECUPBDO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxo-quinazolin-3-yl]ethyl]acetamide
  • N-[2-[2-[(2,5-difluorophenyl)methylthio]-4-oxo-3-quinazolinyl]ethyl]acetamide
  • N-[2-[2-[(2,5-difluorobenzyl)thio]-4-keto-quinazolin-3-yl]ethyl]acetamide
  • N-[2-[2-[(2,5-difluorophenyl)methylsulfanyl]-4-oxo-quinazolin-3-yl]ethyl]ethanamide
  • SMR000131173
  • Oprea1_574496
  • MLS000520764

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni hypothetical protein 0.0068 0.1877 0.2471
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0407 0.1498
Schistosoma mansoni hypothetical protein 0.018 0.6821 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0254 0.0254
Onchocerca volvulus 0.0035 0.0407 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.1877 0.1877
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0079 0.236 0.3132
Loa Loa (eye worm) beta-lactamase 0.0035 0.0407 0.0407
Brugia malayi Probable ClpP-like protease 0.0079 0.236 0.236
Echinococcus granulosus geminin 0.018 0.6821 0.9766
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.1694 0.1694
Leishmania major hypothetical protein, conserved 0.0035 0.0407 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0407 0.0407
Brugia malayi beta-lactamase family protein 0.0035 0.0407 0.0407
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0407 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1694 0.2193
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0184 0.6978 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1694 0.2193
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0407 0.0227
Brugia malayi Calcitonin receptor-like protein seb-1 0.01 0.3275 0.3275
Loa Loa (eye worm) MH2 domain-containing protein 0.0238 0.935 0.935
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0407 0.0227
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.236 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0052 0.1152 0.1336
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1694 0.2193
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0063 0.0265
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0063 0.0265
Toxoplasma gondii hypothetical protein 0.0027 0.0063 0.0265
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0052 0.1152 0.0892
Brugia malayi beta-lactamase family protein 0.0035 0.0407 0.0407
Schistosoma mansoni peptidase Clp (S14 family) 0.0079 0.236 0.3207
Brugia malayi RNA binding protein 0.0064 0.1694 0.1694
Loa Loa (eye worm) RNA binding protein 0.0064 0.1694 0.1694
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.8768 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0407 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0079 0.236 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0079 0.236 1
Onchocerca volvulus 0.0035 0.0407 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.1694 0.1694
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0254 0.0254
Trichomonas vaginalis esterase, putative 0.0035 0.0407 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0407 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0184 0.6978 1
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0407 1
Brugia malayi MH2 domain containing protein 0.0238 0.935 0.935
Onchocerca volvulus 0.0035 0.0407 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0407 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0407 0.0407
Mycobacterium leprae Probable lipase LipE 0.0035 0.0407 0.1498
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0407 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.236 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0407 0.0407
Loa Loa (eye worm) hypothetical protein 0.0035 0.0407 0.0407
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1694 0.2193
Toxoplasma gondii ABC1 family protein 0.0035 0.0407 0.1723
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.1877 0.1877
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0079 0.236 1
Echinococcus multilocularis tar DNA binding protein 0.0064 0.1694 0.2142
Loa Loa (eye worm) TAR-binding protein 0.0064 0.1694 0.1694
Loa Loa (eye worm) hypothetical protein 0.0035 0.0407 0.0407
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0407 0.0407
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0052 0.1152 0.4744
Loa Loa (eye worm) hypothetical protein 0.0035 0.0407 0.0407
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0079 0.236 0.3132
Loa Loa (eye worm) pigment dispersing factor receptor c 0.01 0.3275 0.3275
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.236 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0238 0.935 0.935
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0079 0.236 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0052 0.1152 0.1336
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0407 0.0233
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0407 0.0407
Schistosoma mansoni tar DNA-binding protein 0.0064 0.1694 0.2193
Schistosoma mansoni hypothetical protein 0.018 0.6821 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0052 0.1152 0.0892
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0079 0.236 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0254 0.0254
Echinococcus granulosus tar DNA binding protein 0.0064 0.1694 0.2142
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0079 0.236 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0407 0.0233
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0079 0.236 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0254 0.0254
Loa Loa (eye worm) hypothetical protein 0.0079 0.236 0.236
Brugia malayi beta-lactamase 0.0035 0.0407 0.0407
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0079 0.236 1
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0407 1
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0407 0.5
Echinococcus multilocularis geminin 0.018 0.6821 0.9766
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0407 0.1723
Brugia malayi TAR-binding protein 0.0064 0.1694 0.1694

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0586 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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