Detailed information for compound 1591582

Basic information

Technical information
  • TDR Targets ID: 1591582
  • Name: N-[4-[2-(trifluoromethyl)quinazolin-4-yl]oxyp henyl]acetamide
  • MW: 347.291 | Formula: C17H12F3N3O2
  • H donors: 1 H acceptors: 3 LogP: 3.5 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)Nc1ccc(cc1)Oc1nc(nc2c1cccc2)C(F)(F)F
  • InChi: 1S/C17H12F3N3O2/c1-10(24)21-11-6-8-12(9-7-11)25-15-13-4-2-3-5-14(13)22-16(23-15)17(18,19)20/h2-9H,1H3,(H,21,24)
  • InChiKey: UMADHPLICRGBIK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[[2-(trifluoromethyl)-4-quinazolinyl]oxy]phenyl]acetamide
  • N-[4-[2-(trifluoromethyl)quinazolin-4-yl]oxyphenyl]ethanamide
  • ZINC01387556
  • 10L-067

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references

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
Brugia malayi Cytochrome P450 family protein 0.0034 0.0174 0.0159
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Echinococcus granulosus cytosolic malate dehydrogenase 0.0753 0.7169 0.7158
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.2042 0.2035
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0009 0.0013
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0071 0.0062
Giardia lamblia Malate dehydrogenase 0.0753 0.7169 1
Entamoeba histolytica malate dehydrogenase, putative 0.1043 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.011 0.0101
Loa Loa (eye worm) hypothetical protein 0.002 0.004 0.003
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0513 0.0475
Schistosoma mansoni malate dehydrogenase 0.1043 1 1
Loa Loa (eye worm) hypothetical protein 0.002 0.004 0.003
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0513 0.0475
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0702 0.6681 0.6676
Schistosoma mansoni transcription factor LCR-F1 0.0074 0.056 0.0522
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0159 0.012
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0071 0.0045
Treponema pallidum DNA ligase (lig) 0.002 0.004 0.5
Brugia malayi DKFZp564C0469 protein 0.002 0.004 0.0024
Schistosoma mansoni malate dehydrogenase 0.0702 0.6681 0.6668
Echinococcus granulosus Protein patched homolog 1 0.0041 0.0238 0.02
Plasmodium vivax malate dehydrogenase, putative 0.1043 1 1
Brugia malayi hypothetical protein 0.0074 0.056 0.0545
Loa Loa (eye worm) hypothetical protein 0.002 0.004 0.003
Loa Loa (eye worm) cytochrome P450 family protein 0.0034 0.0174 0.0165
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0513 0.0475
Trypanosoma brucei glycosomal malate dehydrogenase 0.0702 0.6681 0.9315
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0159 0.012
Plasmodium falciparum replication factor C subunit 1, putative 0.002 0.004 0.0031
Brugia malayi hypothetical protein 0.0027 0.011 0.0095
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0513 0.0504
Loa Loa (eye worm) malate dehydrogenase 0.0753 0.7169 0.7167
Schistosoma mansoni hypothetical protein 0.0039 0.0224 0.0185
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Entamoeba histolytica hypothetical protein 0.0074 0.056 0.0522
Loa Loa (eye worm) hypothetical protein 0.1043 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Brugia malayi Pax transcription activation domain interacting protein 0.002 0.004 0.0024
Toxoplasma gondii lactate dehydrogenase LDH2 0.1043 1 1
Plasmodium falciparum L-lactate dehydrogenase 0.1043 1 1
Toxoplasma gondii ATPase, AAA family protein 0.002 0.004 0.00000026078
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.011 0.0101
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0753 0.7169 0.7158
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.0238 0.02
Schistosoma mansoni hypothetical protein 0.0039 0.0224 0.0185
Schistosoma mansoni patched 1 0.0041 0.0238 0.02
Entamoeba histolytica acyl-coA synthetase, putative 0.0023 0.0065 0.0026
Echinococcus multilocularis L lactate dehydrogenase B chain 0.1043 1 1
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0065 0.005
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.0238 0.02
Leishmania major malate dehydrogenase, putative 0.0569 0.5379 0.5349
Brugia malayi Pre-SET motif family protein 0.0226 0.2042 0.203
Schistosoma mansoni hypothetical protein 0.0039 0.0224 0.0185
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0753 0.7169 0.7165
Plasmodium falciparum malate dehydrogenase 0.1043 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0074 0.056 0.0522
Brugia malayi Pre-SET motif family protein 0.0032 0.0159 0.0144
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.011 0.0101
Brugia malayi hypothetical protein 0.002 0.004 0.0024
Loa Loa (eye worm) hypothetical protein 0.0023 0.0065 0.0056
Echinococcus multilocularis protein dispatched 1 0.0046 0.0294 0.0256
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0702 0.6681 0.9315
Echinococcus multilocularis replication factor c subunit 1 0.002 0.004 0.00000026078
Chlamydia trachomatis DNA ligase 0.002 0.004 0.0043
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0065 0.0036
Loa Loa (eye worm) hypothetical protein 0.0023 0.0065 0.0056
Trypanosoma brucei cytosolic malate dehydrogenase 0.0753 0.7169 1
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.002 0.004 0.0024
Onchocerca volvulus 0.0032 0.0159 0.0518
Plasmodium falciparum lactate dehydrogenase, putative 0.0569 0.5379 0.5375
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0065 0.0078
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0159 0.012
Mycobacterium ulcerans malate dehydrogenase 0.0753 0.7169 1
Echinococcus multilocularis expressed conserved protein 0.0089 0.0708 0.0671
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0065 0.0091
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.002 0.004 0.00000026078
Trichomonas vaginalis set domain proteins, putative 0.0257 0.2346 0.3235
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0753 0.7169 1
Schistosoma mansoni L-lactate dehydrogenase 0.1043 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.1043 1 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0753 0.7169 1
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.0763 0.0749
Loa Loa (eye worm) hypothetical protein 0.0027 0.011 0.0101
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.011 0.0099
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.0763 0.0727
Echinococcus granulosus malate dehydrogenase 0.0702 0.6681 0.6668
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.002 0.004 0.00000036432
Loa Loa (eye worm) hypothetical protein 0.002 0.004 0.003
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0071 0.0062
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0159 0.012
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0031 0.0147 0.0108
Toxoplasma gondii malate dehydrogenase MDH 0.1043 1 1
Echinococcus multilocularis malate dehydrogenase 0.0702 0.6681 0.6668
Leishmania major cytochrome p450-like protein 0.0023 0.0071 0.0006
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0159 0.012
Trypanosoma cruzi malate dehydrogenase, putative 0.0702 0.6681 0.9315
Leishmania major cytosolic malate dehydrogenase 0.0753 0.7169 0.7151
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Leishmania major malate dehydrogenase 0.0702 0.6681 0.6659
Echinococcus granulosus malate dehydrogenase 0.0702 0.6681 0.6668
Schistosoma mansoni malate dehydrogenase 0.0753 0.7169 0.7158
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0065 0.0091
Loa Loa (eye worm) hypothetical protein 0.002 0.004 0.003
Brugia malayi TAR-binding protein 0.0069 0.0513 0.0498
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.011 0.0099
Plasmodium vivax lactate dehydrogenase 0.1043 1 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0065 0.0078
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0065 0.005
Trypanosoma brucei malate dehydrogenase-related 0.0569 0.5379 0.749
Brugia malayi Cytochrome P450 family protein 0.0023 0.0071 0.0056
Onchocerca volvulus 0.0023 0.0065 0.0111
Schistosoma mansoni chromosome transmission fidelity factor 0.002 0.004 0.00000026078
Schistosoma mansoni hypothetical protein 0.0074 0.056 0.0522
Loa Loa (eye worm) malate dehydrogenase 0.0702 0.6681 0.6678
Echinococcus granulosus L lactate dehydrogenase 0.0475 0.4464 0.4442
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0065 0.0078
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0071 0.0087
Entamoeba histolytica hypothetical protein 0.0074 0.056 0.0522
Brugia malayi CHE-14 protein 0.0041 0.0238 0.0223
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0513 0.0504
Loa Loa (eye worm) hypothetical protein 0.005 0.0327 0.0318
Schistosoma mansoni hypothetical protein 0.0039 0.0224 0.0185
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0753 0.7169 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0074 0.056 0.0522
Plasmodium vivax SET domain protein, putative 0.0032 0.0159 0.015
Toxoplasma gondii lactate dehydrogenase LDH1 0.1043 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0753 0.7169 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0065 0.0056
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0071 0.0062
Echinococcus granulosus L lactate dehydrogenase B chain 0.1043 1 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0513 0.0475
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0513 0.0475
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.011 0.0099
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0065 0.0036
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0071 0.0045
Echinococcus granulosus lactate dehydrogenase a 0.1043 1 1
Onchocerca volvulus 0.0257 0.2346 1
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0159 0.012
Brugia malayi AMP-binding enzyme family protein 0.0023 0.0065 0.005
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0071 0.0045
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0753 0.7169 1
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0513 0.0498
Plasmodium vivax replication factor C subunit 1, putative 0.002 0.004 0.0031
Brugia malayi RNA binding protein 0.0069 0.0513 0.0498
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.0763 0.0727
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0753 0.7169 0.7158
Trichomonas vaginalis malate dehydrogenase, putative 0.0461 0.433 0.6018
Trichomonas vaginalis malate dehydrogenase, putative 0.0277 0.254 0.3508
Echinococcus multilocularis lactate dehydrogenase a 0.1043 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0778 0.742 0.741
Echinococcus multilocularis protein patched 0.0041 0.0238 0.02
Leishmania major malate dehydrogenase, putative 0.1043 1 1
Echinococcus multilocularis L lactate dehydrogenase 0.0475 0.4464 0.4442
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0753 0.7169 0.7158
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0065 0.0026
Echinococcus granulosus tar DNA binding protein 0.0069 0.0513 0.0475
Echinococcus granulosus replication factor c subunit 1 0.002 0.004 0.00000026078
Entamoeba histolytica hypothetical protein 0.0074 0.056 0.0522
Trichomonas vaginalis malate dehydrogenase, putative 0.0569 0.5379 0.749
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Leishmania major mitochondrial malate dehydrogenase 0.0702 0.6681 0.6659
Schistosoma mansoni L-lactate dehydrogenase 0.0569 0.5379 0.5361
Trypanosoma cruzi malate dehydrogenase, putative 0.0569 0.5379 0.749
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0702 0.6681 0.9315
Loa Loa (eye worm) hypothetical protein 0.0041 0.0238 0.0229
Entamoeba histolytica malate dehydrogenase, putative 0.0753 0.7169 0.7158
Echinococcus granulosus lactate dehydrogenase a 0.1043 1 1
Schistosoma mansoni malate dehydrogenase 0.0753 0.7169 0.7158
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0065 0.0078
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0065 0.0078
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.011 0.0071
Echinococcus multilocularis malate dehydrogenase 0.0702 0.6681 0.6668
Chlamydia trachomatis malate dehydrogenase 0.0753 0.7169 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.002 0.004 0.00000036432
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.0763 0.0727
Echinococcus granulosus expressed conserved protein 0.0089 0.0708 0.0671
Loa Loa (eye worm) hypothetical protein 0.002 0.004 0.003
Leishmania major hypothetical protein, conserved 0.0027 0.011 0.0045
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0238 0.0279
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0753 0.7169 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0159 0.012
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.1043 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Leishmania major glycosomal malate dehydrogenase 0.0702 0.6681 0.6659
Entamoeba histolytica hypothetical protein 0.0074 0.056 0.0522
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0702 0.6681 0.9315
Brugia malayi topoisomerase 0.002 0.004 0.0024
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.0238 0.0229
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0065 0.0078
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0096 0.0778 0.0741
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0513 0.0475
Loa Loa (eye worm) hypothetical protein 0.0032 0.0159 0.015
Echinococcus granulosus Niemann Pick C1 protein 0.0135 0.1158 0.1123
Echinococcus multilocularis lactate dehydrogenase protein 0.1043 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0159 0.012
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0702 0.6681 0.9315
Brugia malayi hypothetical protein 0.002 0.004 0.0024
Echinococcus multilocularis lactate dehydrogenase a 0.1043 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0753 0.7169 1
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.002 0.004 0.0043
Echinococcus granulosus cytosolic malate dehydrogenase 0.0753 0.7169 0.7158
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0753 0.7169 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0135 0.1158 0.1123
Entamoeba histolytica acyl-CoA synthetase, putative 0.0023 0.0065 0.0026
Brugia malayi Cytochrome P450 family protein 0.0023 0.0071 0.0056
Loa Loa (eye worm) RNA binding protein 0.0069 0.0513 0.0504
Trichomonas vaginalis replication factor C large subunit, putative 0.002 0.004 0.00000036432
Echinococcus granulosus lactate dehydrogenase protein 0.1043 1 1
Plasmodium vivax lactate/malate dehydrogenase, putative 0.0569 0.5379 0.5375
Trichomonas vaginalis malate dehydrogenase, putative 0.0753 0.7169 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0065 0.0078
Mycobacterium ulcerans hypothetical protein 0.0023 0.0065 0.0078
Loa Loa (eye worm) hypothetical protein 0.0095 0.0763 0.0755

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 11.6891 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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