Detailed information for compound 1389926

Basic information

Technical information
  • TDR Targets ID: 1389926
  • Name: 4-[[3-methoxy-2-(phenylmethoxy)phenyl]methyla mino]benzoic acid
  • MW: 363.406 | Formula: C22H21NO4
  • H donors: 2 H acceptors: 2 LogP: 4.36 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1OCc1ccccc1)CNc1ccc(cc1)C(=O)O
  • InChi: 1S/C22H21NO4/c1-26-20-9-5-8-18(21(20)27-15-16-6-3-2-4-7-16)14-23-19-12-10-17(11-13-19)22(24)25/h2-13,23H,14-15H2,1H3,(H,24,25)
  • InChiKey: YNLGVNVAALQADP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[2-(benzyloxy)-3-methoxy-benzyl]amino]benzoic acid
  • SMR000299912
  • 4-{[2-(benzyloxy)-3-methoxybenzyl]amino}benzoic acid
  • MLS000693385

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens multiple endocrine neoplasia I No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0104
Onchocerca volvulus 0.0226 0.4524 0.981
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0104
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0622 0.1095
Plasmodium falciparum casein kinase 1 0.0229 0.46 0.5
Leishmania major casein kinase, putative 0.0229 0.46 0.5
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0229 0.46 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0104
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0104
Loa Loa (eye worm) CK1/CK1/CK1-D protein kinase 0.0229 0.46 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7121 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0104
Echinococcus multilocularis casein kinase I gamma 0.0184 0.3668 0.3611
Echinococcus granulosus casein kinase I gamma 0.0184 0.3668 0.3611
Echinococcus granulosus casein kinase I alpha 0.0229 0.46 0.4551
Echinococcus granulosus casein kinase I delta 0.0229 0.46 0.4551
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7121 1
Loa Loa (eye worm) protein kinase domain-containing protein 0.0184 0.3668 0.7915
Echinococcus granulosus cpg binding protein 0.0037 0.0662 0.0578
Echinococcus multilocularis casein kinase i 0.0229 0.46 0.4551
Brugia malayi casein kinase 1, delta 0.0229 0.46 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0104
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Loa Loa (eye worm) casein kinase 0.018 0.3593 0.7746
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7121 1
Schistosoma mansoni hypothetical protein 0.0494 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1042 0.2035
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.7121 1
Echinococcus granulosus casein kinase i 0.0229 0.46 0.4551
Schistosoma mansoni protein kinase 0.0229 0.46 0.4591
Brugia malayi Protein kinase domain containing protein 0.0184 0.3668 0.7916
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7121 1
Trichomonas vaginalis CK1 family protein kinase 0.0229 0.46 0.6459
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1042 0.1028
Trypanosoma cruzi casein kinase, putative 0.0229 0.46 1
Trypanosoma cruzi casein kinase, delta isoform, putative 0.0229 0.46 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.7121 1
Echinococcus multilocularis casein kinase I delta 0.0229 0.46 0.4551
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0104
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0104
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.7121 0.5
Onchocerca volvulus 0.0229 0.46 1
Echinococcus granulosus casein kinase I alpha 0.0229 0.46 0.4551
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0104
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Schistosoma mansoni serine/threonine protein kinase 0.0229 0.46 0.4591
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1416 0.1403
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Echinococcus multilocularis casein kinase I alpha 0.0229 0.46 0.4551
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0104
Trypanosoma cruzi casein kinase, putative 0.0229 0.46 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0104
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.3435 0.5
Brugia malayi CXXC zinc finger family protein 0.0035 0.0622 0.1101
Schistosoma mansoni cpg binding protein 0.0035 0.0622 0.0608
Plasmodium vivax casein kinase 1, putative 0.0229 0.46 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7121 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0104
Trichomonas vaginalis CK1 family protein kinase 0.0229 0.46 0.6459
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Brugia malayi casein kinase I 0.0229 0.46 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0662 0.0578
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1042 0.0961
Trypanosoma cruzi casein kinase, putative 0.0229 0.46 1
Trichomonas vaginalis helicase, putative 0.0008 0.0074 0.0104
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0104
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0104
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7121 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0104
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.7121 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1042 0.0961
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1042 0.0961
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.3435 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0104
Trypanosoma brucei casein kinase I, isoform 2 0.0229 0.46 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7121 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1042 0.1028
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.7121 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1042 0.204
Trichomonas vaginalis CK1 family protein kinase 0.0229 0.46 0.6459
Echinococcus multilocularis casein kinase I delta 0.0229 0.46 0.4551
Echinococcus multilocularis casein kinase I alpha 0.0229 0.46 0.4551
Echinococcus granulosus casein kinase I alpha 0.0229 0.46 0.4551
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1042 0.1028
Trypanosoma cruzi casein kinase, putative 0.0229 0.46 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1042 0.0961
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0104
Schistosoma mansoni serine/threonine protein kinase 0.0184 0.3668 0.3659
Echinococcus granulosus casein kinase I delta 0.0229 0.46 0.4551
Loa Loa (eye worm) CK1/CK1/CK1-A protein kinase 0.0229 0.46 1
Toxoplasma gondii casein kinase I 0.0229 0.46 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.009 0.0074
Echinococcus multilocularis casein kinase I alpha 0.0229 0.46 0.4551
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.3435 0.5
Trypanosoma cruzi casein kinase, putative 0.0229 0.46 1
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8114 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] 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) 23.9341 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
Potency (functional) 100 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.