Detailed information for compound 1228655

Basic information

Technical information
  • TDR Targets ID: 1228655
  • Name: pyridin-3-yl 4-methoxybenzoate
  • MW: 229.231 | Formula: C13H11NO3
  • H donors: 0 H acceptors: 2 LogP: 2.23 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(=O)Oc1cccnc1
  • InChi: 1S/C13H11NO3/c1-16-11-6-4-10(5-7-11)13(15)17-12-3-2-8-14-9-12/h2-9H,1H3
  • InChiKey: SAWNYFZZFROOIO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-pyridyl 4-methoxybenzoate
  • 4-methoxybenzoic acid 3-pyridyl ester
  • SMR000141778
  • STK006092
  • ZINC00858479
  • 3-pyridinyl 4-methoxybenzoate
  • MLS000534346

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi RNase H family protein 0.0045 0.0095 0.074
Trichomonas vaginalis ap endonuclease, putative 0.0059 0.0181 0.0209
Schistosoma mansoni survival motor neuron protein 0.0049 0.0119 0.0134
Loa Loa (eye worm) thymidylate kinase 0.0149 0.074 0.5736
Schistosoma mansoni hypothetical protein 0.0036 0.0043 0.0032
Echinococcus granulosus ribonuclease H1 0.0045 0.0095 0.0103
Plasmodium vivax ataxin-2 like protein, putative 0.0051 0.0136 0.0745
Echinococcus granulosus lamin dm0 0.0055 0.0157 0.0185
Trichomonas vaginalis inositol monophosphatase, putative 0.0075 0.0283 0.0438
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0113 0.0127
Giardia lamblia CDC8 0.0149 0.074 0.1441
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0137 0.0662 0.0645
Trichomonas vaginalis thymidine kinase, putative 0.0769 0.4569 1
Mycobacterium ulcerans thymidylate kinase 0.0149 0.074 1
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.025 0.194
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0059 0.0181 0.0209
Leishmania major thymidylate kinase-like protein 0.0149 0.074 0.1457
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0059 0.018 0.0208
Echinococcus granulosus thymidine kinase 0.1247 0.7521 1
Onchocerca volvulus Ribonuclease H1 homolog 0.0045 0.0095 0.0128
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0018 0.0143
Leishmania major hypothetical protein, conserved 0.0059 0.018 0.0208
Echinococcus multilocularis ribonuclease H1 0.0045 0.0095 0.0077
Giardia lamblia Thymidine kinase 0.0769 0.4569 1
Giardia lamblia Deoxynucleoside kinase 0.0408 0.234 0.5018
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0018 0.0143
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0075 0.0283 0.2914
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0087 0.0675
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0059 0.0181 0.1401
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0075 0.0283 0.0438
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0059 0.0181 0.0745
Echinococcus granulosus thymidylate kinase 0.0149 0.074 0.0962
Brugia malayi Intermediate filament tail domain containing protein 0.0055 0.0157 0.1218
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0087 0.0069
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0113 0.0127
Schistosoma mansoni inositol monophosphatase 0.0075 0.0283 0.0353
Plasmodium falciparum thymidylate kinase 0.0149 0.074 1
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0186 0.1509
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0075 0.0283 0.0438
Trypanosoma cruzi UMP-CMP kinase, mitochondrial, putative 0.0059 0.018 0.0208
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0075 0.0283 0.3004
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0136 0.0109
Schistosoma mansoni lamin 0.0055 0.0157 0.0185
Echinococcus multilocularis inositol monophosphatase 1 0.0075 0.0283 0.0265
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0137 0.0662 0.0858
Schistosoma mansoni phosphoglucomutase 0.0045 0.0095 0.0103
Echinococcus multilocularis geminin 0.0345 0.1949 0.1934
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0113 0.0879
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0675
Onchocerca volvulus 0.0055 0.0157 0.1074
Schistosoma mansoni hypothetical protein 0.0345 0.1949 0.2573
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0059 0.0181 0.1323
Trypanosoma brucei ingi protein (ORF1) 0.0052 0.0139 0.0116
Treponema pallidum exodeoxyribonuclease (exoA) 0.0059 0.0181 0.1323
Schistosoma mansoni phosphoglucomutase 0.0045 0.0095 0.0103
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0113 0.0127
Schistosoma mansoni hypothetical protein 0.0108 0.0487 0.0624
Echinococcus multilocularis thymidine kinase 0.1247 0.7521 0.7516
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0059 0.0181 0.1434
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0675
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0186 0.1509
Loa Loa (eye worm) hypothetical protein 0.007 0.025 0.194
Trypanosoma brucei hypothetical protein, conserved 0.0052 0.0139 0.0116
Trypanosoma brucei RNA helicase, putative 0.0312 0.1746 0.3702
Trichomonas vaginalis ribonuclease H1, putative 0.0045 0.0095 0.0019
Trypanosoma brucei thymidylate kinase, putative 0.0149 0.074 0.1457
Brugia malayi hypothetical protein 0.0051 0.0136 0.1052
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0087 0.0091
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0043 0.0032
Trichomonas vaginalis thymidine kinase, putative 0.0769 0.4569 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0043 0.0024
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0186 0.022
Loa Loa (eye worm) hypothetical protein 0.0238 0.129 1
Trichomonas vaginalis thymidylate kinase, putative 0.0149 0.074 0.1457
Leishmania major hypothetical protein, conserved 0.0051 0.0136 0.0109
Trypanosoma cruzi ribonuclease H1, putative 0.0045 0.0095 0.0019
Echinococcus multilocularis thyroid hormone receptor alpha 0.0148 0.073 0.0712
Brugia malayi hypothetical protein 0.0036 0.0043 0.033
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0018 0.0143
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0675
Echinococcus multilocularis musashi 0.0055 0.0157 0.0139
Brugia malayi hypothetical protein 0.0033 0.0023 0.0181
Schistosoma mansoni hypothetical protein 0.0137 0.0662 0.0858
Trypanosoma brucei ingi protein (ORF1) 0.0052 0.0139 0.0116
Toxoplasma gondii exonuclease III APE 0.0059 0.0181 0.1434
Schistosoma mansoni hypothetical protein 0.0345 0.1949 0.2573
Treponema pallidum thymidylate kinase (tmk) 0.0149 0.074 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0186 0.0223
Trichomonas vaginalis thymidine kinase, putative 0.0769 0.4569 1
Trypanosoma cruzi thymidine kinase, putative 0.0769 0.4569 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0675
Echinococcus multilocularis lamin dm0 0.0055 0.0157 0.0139
Brugia malayi Calcitonin receptor-like protein seb-1 0.0102 0.045 0.3489
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0113 0.0095
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0067 0.0235 0.1019
Brugia malayi intermediate filament protein 0.0055 0.0157 0.1218
Schistosoma mansoni intermediate filament proteins 0.0055 0.0157 0.0185
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0059 0.0181 0.0209
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.1247 0.7521 1
Schistosoma mansoni thyroid hormone receptor 0.0148 0.073 0.0948
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0059 0.0181 0.1434
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0043 0.0032
Trichomonas vaginalis ap endonuclease, putative 0.0059 0.0181 0.0209
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0059 0.0181 0.0647
Echinococcus granulosus thymidine kinase 0.1247 0.7521 1
Brugia malayi RNase H family protein 0.0045 0.0095 0.074
Trypanosoma brucei thymidine kinase 0.0769 0.4569 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0052 0.0139 0.0116
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0059 0.0181 0.0209
Trypanosoma cruzi thymidylate kinase, putative 0.0149 0.074 0.1457
Loa Loa (eye worm) beta-lactamase 0.0043 0.0087 0.0675
Loa Loa (eye worm) hypothetical protein 0.0055 0.0157 0.1218
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1534 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0087 0.0675
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0059 0.0181 0.0216
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0102 0.045 0.3489
Schistosoma mansoni hypothetical protein 0.0149 0.074 0.0962
Brugia malayi RNase H family protein 0.0045 0.0095 0.074
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0059 0.0181 0.0191
Echinococcus granulosus intermediate filament protein 0.0055 0.0157 0.0185
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0056 0.0162 0.0144
Schistosoma mansoni hypothetical protein 0.007 0.025 0.0309
Trypanosoma brucei thymidylate kinase, putative 0.0149 0.074 0.1457
Trypanosoma cruzi thymidylate kinase, putative 0.0149 0.074 0.1457
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0186 0.0223
Schistosoma mansoni lipoxygenase 0.0056 0.0162 0.0192
Echinococcus granulosus survival motor neuron protein 1 0.0238 0.129 0.1695
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0075 0.0283 0.0438
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0075 0.0283 0.0438
Trypanosoma brucei PAB1-binding protein , putative 0.0051 0.0136 0.0109
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0186 0.0167
Brugia malayi thymidylate kinase 0.0149 0.074 0.5736
Onchocerca volvulus Putative thymidylate kinase 0.0149 0.074 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0675
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0113 0.0879
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0075 0.0283 0.0532
Schistosoma mansoni thymidylate kinase 0.0149 0.074 0.0962
Brugia malayi beta-lactamase family protein 0.0043 0.0087 0.0675
Toxoplasma gondii LsmAD domain-containing protein 0.0051 0.0136 0.0745
Entamoeba histolytica thymidine kinase, putative 0.0769 0.4569 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0059 0.0181 0.0305
Schistosoma mansoni lamin 0.0055 0.0157 0.0185
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0113 0.0095
Schistosoma mansoni thyroid hormone receptor 0.0148 0.073 0.0948
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0102 0.045 0.3489
Trypanosoma cruzi PAB1-binding protein , putative 0.0051 0.0136 0.0109
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0075 0.0283 0.3004
Brugia malayi beta-lactamase family protein 0.0043 0.0087 0.0675
Entamoeba histolytica Thymidylate kinase, putative 0.0149 0.074 0.1541
Schistosoma mansoni hypothetical protein 0.0312 0.1746 0.2303
Onchocerca volvulus 0.0055 0.0157 0.1074
Echinococcus granulosus inositol monophosphatase 1 0.0075 0.0283 0.0353
Trichomonas vaginalis thymidylate kinase, putative 0.0149 0.074 0.1457
Trypanosoma brucei ribonuclease H1 0.0045 0.0095 0.0019
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0075 0.0283 0.0438
Loa Loa (eye worm) inositol-1 0.0075 0.0283 0.2195
Schistosoma mansoni hypothetical protein 0.0049 0.0119 0.0134
Schistosoma mansoni thymidine kinase 0.1247 0.7521 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0136 0.1052
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0049 0.0119 0.0921
Brugia malayi beta-lactamase 0.0043 0.0087 0.0675
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0087 0.0091
Schistosoma mansoni phosphoglucomutase 0.0045 0.0095 0.0103
Trypanosoma cruzi thymidine kinase, putative 0.0769 0.4569 1
Brugia malayi hypothetical protein 0.0238 0.129 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.045 0.3489
Schistosoma mansoni ap endonuclease 0.0059 0.0181 0.0216
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0056 0.0162 0.0192
Brugia malayi Inositol-1 0.0075 0.0283 0.2195
Trypanosoma cruzi ribonuclease H1, putative 0.0045 0.0095 0.0019
Echinococcus multilocularis survival motor neuron protein 1 0.0238 0.129 0.1274
Chlamydia trachomatis thymidylate kinase 0.0149 0.074 0.5
Toxoplasma gondii thymidylate kinase 0.0149 0.074 1
Echinococcus multilocularis lamin 0.0055 0.0157 0.0139
Echinococcus multilocularis transfer RNA-Ile 0.1247 0.7521 0.7516
Mycobacterium leprae probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK) 0.0149 0.074 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0059 0.0181 0.0163
Loa Loa (eye worm) hypothetical protein 0.0043 0.0087 0.0675
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0113 0.0127
Plasmodium vivax thymidylate kinase, putative 0.0149 0.074 1
Trypanosoma brucei unspecified product 0.0052 0.0139 0.0116
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0186 0.0223
Leishmania major thymidine kinase, putative 0.0769 0.4569 1
Echinococcus granulosus geminin 0.0345 0.1949 0.2573
Schistosoma mansoni ap endonuclease 0.0059 0.0181 0.0216
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0149 0.074 1
Toxoplasma gondii ribonuclease HI protein 0.0045 0.0095 0.0128
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0075 0.0283 0.0438
Leishmania major ribonuclease H1, putative 0.0045 0.0095 0.0019
Loa Loa (eye worm) intermediate filament protein 0.0055 0.0157 0.1218
Schistosoma mansoni inositol monophosphatase 0.0075 0.0283 0.0353
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0186 0.0681
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0113 0.0127
Schistosoma mansoni thymidylate kinase 0.0149 0.074 0.0962
Echinococcus multilocularis thymidylate kinase 0.0149 0.074 0.0723
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0087 0.0091
Loa Loa (eye worm) hypothetical protein 0.0032 0.0018 0.0143
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0186 0.1509
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0059 0.0181 0.0209
Mycobacterium tuberculosis Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK) 0.0149 0.074 0.4514
Echinococcus granulosus lamin 0.0055 0.0157 0.0185
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0186 0.1509
Brugia malayi exodeoxyribonuclease III family protein 0.0059 0.0181 0.1401
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0055 0.0157 0.1218
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0067 0.0235 0.2259
Onchocerca volvulus 0.0049 0.0119 0.0486
Echinococcus multilocularis thymidine kinase 0.1247 0.7521 0.7516
Loa Loa (eye worm) hypothetical protein 0.0054 0.0151 0.117

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 59.64 um PUBCHEM_BIOASSAY: QFRET-based dose response biochemical high throughput screening assay to identify inhibitors of the SARS coronavirus 3C-like Protease (3CLPro). (Class of assay: confirmatory) [Related pubchem assays: 1706 (Primary screening assay.), 1879 (Single concentration confirmatory assay.), 1859 (Summary AID.)] ChEMBL. No reference
Potency (functional) 0.1651 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) = 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 44.6684 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

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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