Detailed information for compound 1394759

Basic information

Technical information
  • TDR Targets ID: 1394759
  • Name: 5-(2-dimethylaminoethylamino)-2-(2-fluorophen yl)-1,3-oxazole-4-carbonitrile
  • MW: 274.294 | Formula: C14H15FN4O
  • H donors: 1 H acceptors: 2 LogP: 3.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1nc(oc1NCCN(C)C)c1ccccc1F
  • InChi: 1S/C14H15FN4O/c1-19(2)8-7-17-14-12(9-16)18-13(20-14)10-5-3-4-6-11(10)15/h3-6,17H,7-8H2,1-2H3
  • InChiKey: BWVSSYJSDZPFRK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(2-dimethylaminoethylamino)-2-(2-fluorophenyl)oxazole-4-carbonitrile
  • 5-(2-dimethylaminoethylamino)-2-(2-fluorophenyl)-4-oxazolecarbonitrile
  • STOCK3S-41453
  • Oprea1_486825
  • MLS000114279
  • SMR000091692

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans zinc metalloprotease 0.0109 0.2784 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0109 0.2784 0.2784
Loa Loa (eye worm) hypothetical protein 0.0109 0.2784 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0443 0.1591
Schistosoma mansoni cathepsin D (A01 family) 0.0166 0.5221 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0 0.5
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0056 0.0545 0.1043
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1101 0.3955
Loa Loa (eye worm) hypothetical protein 0.0082 0.1654 0.5941
Brugia malayi Peptidase family M13 containing protein 0.0109 0.2784 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0055 0.0485 0.093
Loa Loa (eye worm) hypothetical protein 0.0082 0.1654 0.5941
Echinococcus granulosus endothelin converting enzyme 1 0.0109 0.2784 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0056 0.0545 0.1956
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0056 0.0545 0.1956
Loa Loa (eye worm) hypothetical protein 0.0082 0.1654 0.5941
Loa Loa (eye worm) hypothetical protein 0.008 0.1573 0.5651
Mycobacterium leprae probable zinc metalloprotease 0.0109 0.2784 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0056 0.0545 1
Plasmodium falciparum plasmepsin IV 0.0056 0.0545 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0109 0.2784 0.5332
Loa Loa (eye worm) hypothetical protein 0.0056 0.0545 0.1956
Plasmodium falciparum plasmepsin I 0.0056 0.0545 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.1101 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1573 0.5651
Plasmodium falciparum plasmepsin VI 0.0056 0.0545 0.5
Loa Loa (eye worm) hypothetical protein 0.008 0.1573 0.5651
Plasmodium vivax aspartyl proteinase, putative 0.0056 0.0545 1
Toxoplasma gondii peptidase family M13 protein 0.0109 0.2784 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.008 0.1573 0.5651
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0055 0.0485 0.093
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0902 0.324
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.1101 0.2109
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0056 0.0545 0.1956
Schistosoma mansoni cathepsin D (A01 family) 0.0166 0.5221 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0 0.5
Toxoplasma gondii aspartyl protease ASP1 0.0056 0.0545 0.1956
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1101 0.3955
Plasmodium vivax plasmepsin IV, putative 0.0056 0.0545 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1654 0.5941
Onchocerca volvulus 0.0054 0.0443 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1654 0.5941
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.1101 0.3955
Loa Loa (eye worm) hypothetical protein 0.0109 0.2784 1
Plasmodium falciparum plasmepsin II 0.0056 0.0545 0.5
Schistosoma mansoni neprilysin-2 (M13 family) 0.0055 0.0485 0.093
Echinococcus multilocularis endothelin converting enzyme 1 0.0109 0.2784 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1573 0.5651
Loa Loa (eye worm) peptidase family M13 containing protein 0.008 0.1573 0.5651
Loa Loa (eye worm) hypothetical protein 0.0109 0.2784 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1101 0.3955
Loa Loa (eye worm) hypothetical protein 0.0082 0.1654 0.5941
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0055 0.0485 0.093
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0055 0.0485 0.093
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1101 0.3955
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0056 0.0545 0.1956
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0109 0.2784 1
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.1101 0.1101

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 21.1923 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 28.1838 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS for Agonist of cAMP-regulated guanine nucleotide exchange factor 4 (EPAC2): primary screen. (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.

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