Detailed information for compound 1354712

Basic information

Technical information
  • TDR Targets ID: 1354712
  • Name: 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholi n-4-yl-5-(trifluoromethyl)phenyl]acetamide
  • MW: 437.435 | Formula: C20H18F3N3O3S
  • H donors: 1 H acceptors: 2 LogP: 4.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1cc(ccc1N1CCOCC1)C(F)(F)F)CSc1nc2c(o1)cccc2
  • InChi: 1S/C20H18F3N3O3S/c21-20(22,23)13-5-6-16(26-7-9-28-10-8-26)15(11-13)24-18(27)12-30-19-25-14-3-1-2-4-17(14)29-19/h1-6,11H,7-10,12H2,(H,24,27)
  • InChiKey: DUHKTACXDINFCC-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholino-5-(trifluoromethyl)phenyl]acetamide
  • 2-(1,3-benzoxazol-2-ylthio)-N-[2-morpholino-5-(trifluoromethyl)phenyl]acetamide
  • 2-(1,3-benzoxazol-2-ylsulfanyl)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]ethanamide
  • T0505-7664
  • MLS000569341
  • SMR000155017
  • ZINC03216989

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0046 0.0351 0.0351
Brugia malayi Proteasome subunit alpha type 7-1 0.0046 0.0351 0.0351
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0097 0.2126 0.184
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0046 0.0351 0.0351
Toxoplasma gondii proteasome subunit alpha type 5-2, putative 0.0046 0.0351 0.0351
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0046 0.0351 0.0351
Echinococcus multilocularis proteasome subunit alpha type 6 0.0046 0.0351 0.0351
Schistosoma mansoni proteasome subunit beta 4 (T01 family) 0.0046 0.0351 0.0351
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0666 0.0666
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0839 0.0839
Toxoplasma gondii peptidase, T1 family protein 0.0046 0.0351 0.0351
Brugia malayi Proteasome A-type and B-type family protein 0.0046 0.0351 0.0351
Plasmodium vivax proteasome subunit beta type-2, putative 0.0097 0.2126 0.2126
Echinococcus granulosus Proteasome subunit alpha type 7 0.0046 0.0351 0.0351
Plasmodium vivax proteasome subunit alpha type-4, putative 0.0046 0.0351 0.0351
Echinococcus granulosus proteasome subunit beta type 7 0.0046 0.0351 0.0351
Echinococcus multilocularis proteasome subunit beta type 6 0.0046 0.0351 0.0351
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0666 0.0666
Schistosoma mansoni proteasome catalytic subunit 2 (T01 family) 0.0046 0.0351 0.0351
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0097 0.2126 0.2126
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0046 0.0351 0.0351
Brugia malayi Proteasome A-type and B-type family protein 0.0046 0.0351 0.0351
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0046 0.0351 0.0351
Plasmodium falciparum proteasome subunit beta type-5 0.0324 1 1
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0046 0.0351 0.0351
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0046 0.0351 0.0351
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0046 0.0351 0.0351
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0046 0.0351 0.0351
Echinococcus granulosus proteasome subunit beta t family 0.0046 0.0351 0.0351
Trypanosoma cruzi 20S proteasome subunit 0.0097 0.2126 0.184
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0046 0.0351 0.0351
Loa Loa (eye worm) proteasome subunit beta type 1 0.015 0.3968 0.3968
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0324 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.015 0.3968 0.3748
Plasmodium vivax proteasome subunit alpha type-6, putative 0.0046 0.0351 0.0351
Toxoplasma gondii proteasome beta subunit 0.0046 0.0351 0.0351
Brugia malayi 20S proteasome alpha5 subunit 0.0046 0.0351 0.0351
Toxoplasma gondii proteasome subunit alpha1, putative 0.0046 0.0351 0.0351
Loa Loa (eye worm) PAS-3 protein 0.0046 0.0351 0.0351
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0097 0.2126 0.2126
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0046 0.0351 0.0351
Plasmodium vivax proteasome subunit beta type-1, putative 0.015 0.3968 0.3968
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0324 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0324 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0324 1 1
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0046 0.0351 0.0351
Brugia malayi proteasome subunit alpha type 2 0.0046 0.0351 0.0351
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0097 0.2126 0.184
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0839 0.0839
Schistosoma mansoni proteasome subunit alpha 4 (T01 family) 0.0046 0.0351 0.0351
Toxoplasma gondii heat shock protein hslv, putative 0.0046 0.0351 0.0351
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.015 0.3968 0.3748
Schistosoma mansoni proteasome subunit alpha 7 (T01 family) 0.0046 0.0351 0.0351
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0839 0.0839
Plasmodium falciparum proteasome subunit beta type-1, putative 0.015 0.3968 0.3748
Brugia malayi proteasome subunit beta type 3 0.0046 0.0351 0.0351
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0666 0.0666
Schistosoma mansoni hypothetical protein 0.0041 0.0177 0.0177
Schistosoma mansoni proteasome subunit alpha 1 (T01 family) 0.0046 0.0351 0.0351
Trypanosoma brucei proteasome beta 6 subunit 0.015 0.3968 0.3748
Loa Loa (eye worm) proteasome subunit beta type 2 0.0097 0.2126 0.2126
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0046 0.0351 0.0351
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0046 0.0351 0.0351
Loa Loa (eye worm) proteasome subunit beta type 3 0.0046 0.0351 0.0351
Toxoplasma gondii proteasome subunit 0.0046 0.0351 0.0351
Plasmodium vivax proteasome subunit beta type-4, putative 0.0046 0.0351 0.0351
Toxoplasma gondii 20S proteasome subunit beta 7, putative 0.0046 0.0351 0.0351
Plasmodium vivax proteasome subunit alpha type-3, putative 0.0046 0.0351 0.0351
Echinococcus multilocularis proteasome (prosome, macropain) 0.0324 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0324 1 1
Mycobacterium ulcerans proteasome PrcB 0.0324 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0666 0.0666
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0046 0.0351 0.0351
Schistosoma mansoni proteasome subunit alpha 2 (T01 family) 0.0046 0.0351 0.0351
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0324 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0666 0.0666
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.015 0.3968 0.3968
Entamoeba histolytica proteasome subunit beta type 1, putative 0.015 0.3968 0.3748
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0046 0.0351 0.0351
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0666 0.0666
Echinococcus granulosus proteasome prosome macropain 0.0324 1 1
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0046 0.0351 0.0351
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0177 0.0177
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0097 0.2126 0.184
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0666 0.0666
Toxoplasma gondii proteasome subunit beta type 7 precursor, putative 0.0046 0.0351 0.0351
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0324 1 1
Brugia malayi Proteasome A-type and B-type family protein 0.0046 0.0351 0.0351
Toxoplasma gondii proteasome subunit beta type 1, putative 0.015 0.3968 0.3968
Plasmodium vivax proteasome subunit alpha type-7, putative 0.0046 0.0351 0.0351
Giardia lamblia Proteasome subunit beta type 1 0.015 0.3968 0.3748
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.015 0.3968 0.3968
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0046 0.0351 0.0351
Plasmodium vivax proteasome subunit beta type-6, putative 0.0046 0.0351 0.0351
Leishmania major proteasome beta 5 subunit, putative 0.0324 1 1
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0097 0.2126 0.184
Onchocerca volvulus 0.0286 0.8682 1
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0046 0.0351 0.0351
Brugia malayi Proteasome subunit alpha type 1 0.0046 0.0351 0.0351
Schistosoma mansoni proteasome subunit alpha 6 (T01 family) 0.0046 0.0351 0.0351
Brugia malayi proteasome subunit alpha type 3 0.0046 0.0351 0.0351
Schistosoma mansoni subfamily T1A non-peptidase homologue (T01 family) 0.0046 0.0351 0.0351
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0097 0.2126 0.2126
Toxoplasma gondii proteasome subunit alpha type 1, putative 0.0046 0.0351 0.0351
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0097 0.2126 0.2126
Plasmodium vivax proteasome subunit alpha type-2, putative 0.0046 0.0351 0.0351
Giardia lamblia Proteasome subunit beta type 2 0.0097 0.2126 0.184
Echinococcus granulosus subfamily T1A non peptidase ue 0.0046 0.0351 0.0351
Echinococcus granulosus proteasome subunit alpha type 6 0.0046 0.0351 0.0351
Toxoplasma gondii proteasome subunit alpha2, protease of the acylase family and NTN hydrolase fold, putative 0.0046 0.0351 0.0351
Plasmodium vivax ATP-dependent protease subunit ClpQ, putative 0.0046 0.0351 0.0351
Plasmodium vivax proteasome subunit beta type-5, putative 0.0324 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0097 0.2126 0.184
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0324 1 1
Brugia malayi proteasome subunit alpha type 1 0.0046 0.0351 0.0351
Echinococcus granulosus proteasome subunit alpha type 2 0.0046 0.0351 0.0351
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.015 0.3968 0.3748
Brugia malayi proteasome subunit beta type 2 0.0097 0.2126 0.2126
Echinococcus multilocularis proteasome subunit beta type 7 0.0046 0.0351 0.0351
Plasmodium vivax proteasome subunit beta type-3, putative 0.0046 0.0351 0.0351
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0324 1 1
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0097 0.2126 0.184
Trichomonas vaginalis set domain proteins, putative 0.0286 0.8682 0.8634
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0046 0.0351 0.5
Toxoplasma gondii proteasome subunit alpha type, putative 0.0046 0.0351 0.0351
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0046 0.0351 0.0351
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.7476 0.7476
Schistosoma mansoni proteasome catalytic subunit 1 (T01 family) 0.0046 0.0351 0.0351
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0666 0.0666
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0046 0.0351 0.0351
Brugia malayi proteasome subunit alpha type 4 0.0046 0.0351 0.0351
Plasmodium vivax proteasome subunit beta type-7, putative 0.0046 0.0351 0.0351
Echinococcus granulosus Proteasome subunit alpha beta 0.0046 0.0351 0.0351
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.015 0.3968 0.3748
Onchocerca volvulus Notchless protein homolog 0.0046 0.0351 0.0404
Brugia malayi proteasome subunit alpha type 6 0.0046 0.0351 0.0351
Schistosoma mansoni proteasome subunit beta 3 (T01 family) 0.0046 0.0351 0.0351
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0046 0.0351 0.0351
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0666 0.0666
Schistosoma mansoni proteasome subunit alpha 3 (T01 family) 0.0046 0.0351 0.0351
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0046 0.0351 0.0351
Echinococcus granulosus proteasome subunit beta type 6 0.0046 0.0351 0.0351
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0324 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0839 0.0839
Plasmodium vivax proteasome subunit alpha type-1, putative 0.0046 0.0351 0.0351
Echinococcus granulosus proteasome prosome macropain subunit beta 0.015 0.3968 0.3968
Brugia malayi Pre-SET motif family protein 0.0251 0.7476 0.7476
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0097 0.2126 0.2126
Toxoplasma gondii proteasome subunit beta type, putative 0.0324 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0177 0.0177
Plasmodium vivax proteasome subunit alpha type-5, putative 0.0046 0.0351 0.0351
Leishmania major proteasome beta 2 subunit, putative 0.0097 0.2126 0.184
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0046 0.0351 0.0351
Brugia malayi proteasome subunit beta type 1 0.015 0.3968 0.3968
Echinococcus multilocularis proteasome subunit alpha type 2 0.0046 0.0351 0.0351
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0046 0.0351 0.0351

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1413 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) 3.5481 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 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) 1000 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) 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.

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