Detailed information for compound 1324230

Basic information

Technical information
  • TDR Targets ID: 1324230
  • Name: [3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5 -yl]methyl quinoline-2-carboxylate
  • MW: 362.379 | Formula: C21H18N2O4
  • H donors: 0 H acceptors: 2 LogP: 3.97 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C1=NOC(C1)COC(=O)c1ccc2c(n1)cccc2
  • InChi: 1S/C21H18N2O4/c1-25-20-9-5-3-7-16(20)19-12-15(27-23-19)13-26-21(24)18-11-10-14-6-2-4-8-17(14)22-18/h2-11,15H,12-13H2,1H3
  • InChiKey: CHCAVISBWJCKDP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [3-(2-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]methyl quinoline-2-carboxylate
  • 2-quinolinecarboxylic acid [3-(2-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]methyl ester
  • quinaldic acid [3-(2-methoxyphenyl)-4,5-dihydroisoxazol-5-yl]methyl ester
  • [3-(2-methoxyphenyl)-4,5-dihydro-5-isoxazolyl]methyl 2-quinolinecarboxylate
  • IDI1_030036
  • ChemDiv3_014238
  • MLS000582742
  • SMR000201445

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
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_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
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 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0054 0.0227 0.256
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0227 0.256
Toxoplasma gondii hypothetical protein 0.0039 0.0039 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0286 0.3366
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Mycobacterium ulcerans hypothetical protein 0.0331 0.37 1
Echinococcus granulosus muscleblind protein 0.018 0.1812 0.1622
Brugia malayi Muscleblind-like protein 0.018 0.1812 0.5533
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0054 0.0227 0.256
Mycobacterium leprae conserved hypothetical protein 0.0039 0.0039 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.1812 0.4899
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1358 0.3671
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Loa Loa (eye worm) hypothetical protein 0.0243 0.2599 0.7024
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1358 0.3671
Loa Loa (eye worm) hypothetical protein 0.018 0.1812 0.4899
Toxoplasma gondii hypothetical protein 0.0039 0.0039 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Entamoeba histolytica hypothetical protein, conserved 0.0331 0.37 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0227 0.256
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0297 0.3275 0.3119
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0054 0.0227 0.256
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0054 0.0227 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0054 0.0227 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0.0227 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Mycobacterium tuberculosis Two component sensor histidine kinase DevS 0.0083 0.0586 0.1496
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0.0227 1
Echinococcus granulosus geminin 0.0205 0.2116 0.1933
Toxoplasma gondii GAF domain-containing protein 0.0039 0.0039 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Plasmodium falciparum GAF domain-related protein, putative 0.0039 0.0039 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Toxoplasma gondii hypothetical protein 0.0039 0.0039 0.5
Echinococcus granulosus sphingosine kinase 1 0.0331 0.37 0.3553
Schistosoma mansoni sphingosine kinase A B 0.0331 0.37 0.3553
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Echinococcus multilocularis geminin 0.0205 0.2116 0.1933
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0297 0.3275 0.3119
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0059 0.0286 0.3366
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0054 0.0227 1
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0083 0.0586 0.1496
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0098 0.0775 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0227 0.256
Brugia malayi MH2 domain containing protein 0.0144 0.1358 0.4146
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0098 0.0775 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0227 0.256
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0153 0.1465 0.4474
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Loa Loa (eye worm) hypothetical protein 0.0282 0.3087 0.8344
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0039 0.5
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0153 0.1465 0.1267
Mycobacterium tuberculosis Conserved hypothetical protein 0.0044 0.0098 0.0162
Schistosoma mansoni sphingoid long chain base kinase 0.0331 0.37 0.3553
Loa Loa (eye worm) hypothetical protein 0.0153 0.1465 0.3961
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Schistosoma mansoni hypothetical protein 0.0205 0.2116 0.1933
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0054 0.0227 0.256
Echinococcus multilocularis muscleblind protein 1 0.018 0.1812 0.1622
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0098 0.0775 1
Trichomonas vaginalis conserved hypothetical protein 0.0098 0.0775 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0054 0.0227 0.256
Loa Loa (eye worm) hypothetical protein 0.0331 0.37 1
Mycobacterium tuberculosis Conserved protein 0.0331 0.37 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0054 0.0227 0.256
Schistosoma mansoni hypothetical protein 0.0205 0.2116 0.1933
Echinococcus multilocularis muscleblind protein 0.018 0.1812 0.1622
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0054 0.0227 0.256
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0297 0.3275 1
Echinococcus multilocularis sphingosine kinase 1 0.0331 0.37 0.3553

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-cyp2d6 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-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 14.12537545 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) = 15.84893192 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) = 17.7827941 uM 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
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (binding) = 6.3096 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 6.5131 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) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] 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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