Detailed information for compound 1448748

Basic information

Technical information
  • TDR Targets ID: 1448748
  • Name: 3-Morpholin-4-yl-2-phenyl-acrylonitrile
  • MW: 214.263 | Formula: C13H14N2O
  • H donors: 0 H acceptors: 1 LogP: 1.61 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C/N1CCOCC1)/c1ccccc1
  • InChi: 1S/C13H14N2O/c14-10-13(12-4-2-1-3-5-12)11-15-6-8-16-9-7-15/h1-5,11H,6-9H2/b13-11-
  • InChiKey: RVDAXHHFWRWCAW-QBFSEMIESA-N  


Substructure search Similarity search

Network

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Synonyms

  • BAS 00733850
  • ZINC04838531
  • MLS000077044
  • SMR000009511
  • (E)-3-Morpholin-4-yl-2-phenyl-acrylonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.044 0.0001
Brugia malayi Probable 3',5'-cyclic phosphodiesterase T04D3.3, putative 0.0055 0.0439 0.052
Echinococcus multilocularis aryl hydrocarbon receptor 0.0071 0.0871 0.0451
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0091 0.1443 0.6368
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0111 0.2015 0.1648
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0091 0.1443 0.6368
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0111 0.2015 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.044 0.0001
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0397 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.044 0.0001
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0397 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0469 0.0189
Plasmodium falciparum phosphodiesterase gamma, putative 0.0055 0.0439 0.5
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0076 0.1012 0.1197
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0397 1 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0439 0.0439
Brugia malayi hypothetical protein 0.0232 0.538 0.6364
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.044 0.0001
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.044 0.0001
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0076 0.1012 0.0599
Schistosoma mansoni single-minded 0.0069 0.0831 0.0409
Loa Loa (eye worm) PDE1B protein 0.0055 0.0439 0.0439
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0111 0.2015 1
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0439 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0111 0.2015 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0055 0.0439 0.052
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.0082 0.1193 0.0788
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0076 0.1012 0.1197
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0111 0.2015 1
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.0091 0.1444 0.1051
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0055 0.0439 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0055 0.0439 0.052
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0111 0.2015 1
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0469 0.0189
Loa Loa (eye worm) aryl Hydrocarbon receptor Associated protein family member 0.0122 0.2299 0.2299
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.044 0.0001
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0439 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0341 0.8454 0.8383
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0397 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.044 0.0521
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0111 0.2015 0.1648
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0111 0.2015 1
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.004 0.0016 0.0019
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0111 0.2015 0.1648
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0076 0.1012 0.3632
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0111 0.2015 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0111 0.2015 1
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0055 0.0439 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0056 0.0469 0.0189
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0055 0.0439 0.052
Toxoplasma gondii hypothetical protein 0.0056 0.0469 0.0031
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0111 0.2015 1
Loa Loa (eye worm) hypothetical protein 0.0177 0.3841 0.3841
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Loa Loa (eye worm) hypoxia-induced factor 1 0.0162 0.3419 0.3419
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Loa Loa (eye worm) hypothetical protein 0.0397 1 1
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0091 0.1444 0.1708
Plasmodium vivax phosphodiesterase gamma, putative 0.0055 0.0439 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.0055 0.0439 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0091 0.1443 0.6368
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0111 0.2015 1
Onchocerca volvulus 0.007 0.0855 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0397 1 1
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0111 0.2015 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0341 0.8454 0.8383
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0076 0.1012 0.3632
Loa Loa (eye worm) hypothetical protein 0.0076 0.1012 0.1012
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0111 0.2015 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.004 0.0016 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.0111 0.2015 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.538 0.538
Echinococcus granulosus aryl hydrocarbon receptor 0.0071 0.0871 0.0451
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0076 0.1012 0.0599
Mycobacterium leprae PROBABLE D-AMINO ACID OXIDASE AAO 0.0177 0.3841 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0111 0.2015 1
Mycobacterium tuberculosis Probable D-amino acid oxidase Aao 0.0162 0.3428 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0439 0.5
Schistosoma mansoni aryl hydrocarbon receptor 0.007 0.0846 0.0426
Loa Loa (eye worm) hypothetical protein 0.0055 0.0439 0.0439
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0397 1 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0341 0.8454 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0076 0.1012 0.0599
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0111 0.2015 1
Schistosoma mansoni d-amino acid oxidase 0.0177 0.3841 0.3558
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.044 0.0001
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.044 0.044
Brugia malayi hypoxia-induced factor 1 0.0162 0.3419 0.4044
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0111 0.2015 1
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Brugia malayi hypothetical protein 0.004 0.0016 0.0019
Brugia malayi PAS domain containing protein 0.0069 0.0831 0.0982
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0055 0.0439 0.5
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.0055 0.0439 0.0439
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0055 0.0439 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0111 0.2015 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0076 0.1012 0.3632
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0341 0.8454 0.8454
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0111 0.2015 1
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.0082 0.1193 0.0788
Mycobacterium ulcerans D-amino acid oxidase Aao 0.0177 0.3841 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.891250938 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 4.466835922 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 28.18382931 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 18.526 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 39.8107 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) 50.1187 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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