Detailed information for compound 1396985

Basic information

Technical information
  • TDR Targets ID: 1396985
  • Name: 2-[2-(4-ethoxyphenyl)ethenyl]-5-ethylamino-1, 3-oxazole-4-carbonitrile
  • MW: 283.325 | Formula: C16H17N3O2
  • H donors: 1 H acceptors: 2 LogP: 4.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNc1oc(nc1C#N)/C=C/c1ccc(cc1)OCC
  • InChi: 1S/C16H17N3O2/c1-3-18-16-14(11-17)19-15(21-16)10-7-12-5-8-13(9-6-12)20-4-2/h5-10,18H,3-4H2,1-2H3/b10-7+
  • InChiKey: IUHFNKCQRRGBOG-JXMROGBWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[(E)-2-(4-ethoxyphenyl)ethenyl]-5-ethylamino-1,3-oxazole-4-carbonitrile
  • 2-[(E)-2-(4-ethoxyphenyl)vinyl]-5-ethylamino-oxazole-4-carbonitrile
  • 2-[2-(4-ethoxyphenyl)vinyl]-5-ethylamino-oxazole-4-carbonitrile
  • 2-[(E)-2-(4-ethoxyphenyl)vinyl]-5-ethylamino-4-oxazolecarbonitrile
  • 2-[2-(4-ethoxyphenyl)vinyl]-5-ethylamino-4-oxazolecarbonitrile
  • SMR000498547
  • ZINC04840535
  • 2-[2-(4-ethoxyphenyl)vinyl]-5-(ethylamino)-1,3-oxazole-4-carbonitrile
  • MLS001007985

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens glucosidase, beta, acid Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Glucosylceramidase homolog Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi O-Glycosyl hydrolase family 30 protein Get druggable targets OG5_129423 All targets in OG5_129423
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trichomonas vaginalis glucosylceramidase, putative Get druggable targets OG5_129423 All targets in OG5_129423
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major cathepsin L-like protease 0.0252 0.1463 0.3014
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0937 0.3543
Echinococcus granulosus cathepsin l1 0.0148 0.0303 0.0303
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1059 0.4007
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2131 0.8061
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2131 0.8061
Onchocerca volvulus 0.0206 0.0953 1
Plasmodium vivax vivapain-2 0.0206 0.0953 1
Loa Loa (eye worm) fibroinase 0.0206 0.0953 0.067
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0206 0.0953 1
Onchocerca volvulus Cathepsin L homolog 0.0206 0.0953 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2131 0.8061
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0937 0.3543
Onchocerca volvulus 0.0206 0.0953 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Brugia malayi Cathepsin L-like cysteine proteinase 0.0148 0.0303 0.0303
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0206 0.0953 1
Leishmania major cathepsin L-like protease 0.0252 0.1463 0.3014
Brugia malayi cathepsin L-like precursor 0.0148 0.0303 0.0303
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Giardia lamblia Cathepsin B precursor 0.0358 0.2644 0.5
Brugia malayi Cathepsin L-like precursor 0.0206 0.0953 0.0953
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0937 0.3543
Plasmodium falciparum cysteine proteinase falcipain 3 0.0206 0.0953 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9564 0.9564
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Schistosoma mansoni cathepsin F (C01 family) 0.0148 0.0303 0.0303
Echinococcus multilocularis cathepsin L cysteine protease 0.0206 0.0953 0.0953
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0206 0.0953 0.3606
Echinococcus multilocularis cysteine protease 0.0206 0.0953 0.0953
Loa Loa (eye worm) cathepsin B 0.0358 0.2644 0.2414
Echinococcus granulosus cathepsin L cysteine proteinase 0.0206 0.0953 0.0953
Entamoeba histolytica cysteine proteinase, putative 0.0148 0.0303 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0206 0.0953 0.3606
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0206 0.0953 0.3606
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0206 0.0953 0.3606
Giardia lamblia Cathepsin B precursor 0.0358 0.2644 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Plasmodium vivax vivapain-2 0.0206 0.0953 1
Toxoplasma gondii cathepsin B 0.0358 0.2644 1
Trypanosoma cruzi cruzipain precursor, putative 0.0252 0.1463 0.1463
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2131 0.8061
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0312 0.2131 0.1885
Onchocerca volvulus 0.0206 0.0953 1
Brugia malayi Cathepsin L-like precursor 0.0206 0.0953 0.0953
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Onchocerca volvulus 0.0206 0.0953 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0206 0.0953 0.3606
Giardia lamblia Cathepsin B precursor 0.0358 0.2644 0.5
Entamoeba histolytica cysteine protease, putative 0.0206 0.0953 1
Trichomonas vaginalis glucosylceramidase, putative 0.0216 0.1059 0.4007
Entamoeba histolytica cysteine proteinase, putative 0.0206 0.0953 1
Trypanosoma cruzi cysteine peptidase, putative 0.0252 0.1463 0.1463
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0206 0.0953 0.0953
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Trypanosoma cruzi cysteine peptidase, putative 0.0252 0.1463 0.1463
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0206 0.0953 0.3606
Echinococcus multilocularis cysteine protease 0.0206 0.0953 0.0953
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Onchocerca volvulus 0.0206 0.0953 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Echinococcus multilocularis cathepsin L cysteine protease 0.0206 0.0953 0.0953
Brugia malayi Papain family cysteine protease containing protein 0.0206 0.0953 0.0953
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0358 0.2644 1
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0358 0.2644 0.2644
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0148 0.0303 0.1147
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0312 0.2131 0.2131
Onchocerca volvulus Cathepsin F homolog 0.0206 0.0953 1
Entamoeba histolytica cysteine proteinase, putative 0.0206 0.0953 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0206 0.0953 0.3606
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0206 0.0953 0.067
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Trypanosoma brucei cysteine peptidase C (CPC) 0.0358 0.2644 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0206 0.0953 0.0953
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2131 0.8061
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Loa Loa (eye worm) hypothetical protein 0.0182 0.069 0.0399
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0358 0.2644 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0148 0.0303 0.1147
Brugia malayi Cathepsin L-like precursor 0.0206 0.0953 0.0953
Loa Loa (eye worm) cysteine protease 0.0206 0.0953 0.067
Onchocerca volvulus 0.0182 0.069 0.595
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Schistosoma mansoni cathepsin F (C01 family) 0.0206 0.0953 0.0953
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Schistosoma mansoni cathepsin F (C01 family) 0.0206 0.0953 0.0953
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0206 0.0953 0.3606
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0206 0.0953 0.067
Brugia malayi Cathepsin L-like precursor 0.0206 0.0953 0.0953
Trypanosoma cruzi cysteine peptidase, putative 0.0252 0.1463 0.1463
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0206 0.0953 0.3606
Schistosoma mansoni hypothetical protein 0.0205 0.0937 0.0937
Loa Loa (eye worm) hypothetical protein 0.0206 0.0953 0.067
Echinococcus multilocularis geminin 0.0205 0.0937 0.0937
Echinococcus granulosus cathepsin l cysteine peptidase 0.0206 0.0953 0.0953
Echinococcus granulosus cathepsin l1 0.0206 0.0953 0.0953
Leishmania major cathepsin L-like protease 0.0252 0.1463 0.3014
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0937 0.3543
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0206 0.0953 0.3606
Brugia malayi Cathepsin L-like precursor 0.0206 0.0953 0.0953
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0252 0.1463 0.5533
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0358 0.2644 0.2644
Onchocerca volvulus 0.0206 0.0953 1
Brugia malayi hypothetical protein 0.0182 0.069 0.069
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0937 0.3543
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0193 0.0813 0.0813
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0206 0.0953 0.3606
Trypanosoma cruzi cysteine peptidase, putative 0.0206 0.0953 0.0953
Schistosoma mansoni hypothetical protein 0.0205 0.0937 0.0937
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0937 0.3543
Onchocerca volvulus 0.0206 0.0953 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606
Brugia malayi Cathepsin L-like precursor 0.0148 0.0303 0.0303
Loa Loa (eye worm) ctsf protein 0.0206 0.0953 0.067
Onchocerca volvulus Glucosylceramidase homolog 0.0205 0.0937 0.9745
Onchocerca volvulus Cathepsin L homolog 0.0206 0.0953 1
Echinococcus granulosus geminin 0.0205 0.0937 0.0937
Brugia malayi Cathepsin L-like precursor 0.0148 0.0303 0.0303
Trichomonas vaginalis glucosylceramidase, putative 0.0312 0.2131 0.8061
Trichomonas vaginalis glucosylceramidase, putative 0.0205 0.0937 0.3543
Brugia malayi Cathepsin L-like precursor 0.0206 0.0953 0.0953
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0206 0.0953 0.3606

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2643 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8024 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 8.9125 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) 14.1254 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.5113 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) 18.526 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) 31.6228 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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