Detailed information for compound 1404614

Basic information

Technical information
  • TDR Targets ID: 1404614
  • Name: N-(4-chloro-2-fluorophenyl)-2-[(2,4-dimethoxy phenyl)methyl-methylamino]acetamide; oxalic a cid
  • MW: 456.849 | Formula: C20H22ClFN2O7
  • H donors: 3 H acceptors: 5 LogP: 0.8 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.COc1cc(OC)ccc1CN(CC(=O)Nc1ccc(cc1F)Cl)C
  • InChi: 1S/C18H20ClFN2O3.C2H2O4/c1-22(10-12-4-6-14(24-2)9-17(12)25-3)11-18(23)21-16-7-5-13(19)8-15(16)20;3-1(4)2(5)6/h4-9H,10-11H2,1-3H3,(H,21,23);(H,3,4)(H,5,6)
  • InChiKey: AFQFLIVHUXEYRX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(4-chloro-2-fluoro-phenyl)-2-[(2,4-dimethoxyphenyl)methyl-methyl-amino]acetamide; oxalic acid
  • N-(4-chloro-2-fluoro-phenyl)-2-[(2,4-dimethoxybenzyl)-methyl-amino]acetamide; oxalic acid
  • N-(4-chloro-2-fluoro-phenyl)-2-[(2,4-dimethoxyphenyl)methyl-methyl-amino]ethanamide; ethanedioic acid
  • MLS000770187
  • T5309946
  • SMR000343668

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4A Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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
Schistosoma japonicum Probable JmjC domain-containing histone demethylation protein 3B, putative Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Schistosoma japonicum JmjC domain-containing histone demethylation protein 3C, putative Get druggable targets OG5_127917 All targets in OG5_127917
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis Transcription factor, JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127917 All targets in OG5_127917
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum expressed protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus Transcription factor JmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
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
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Schistosoma mansoni jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Candida albicans one of two closely related potential jumonji-like transcription factor genes similar to S. cerevisiae RPH1 (YER169W) damage-resp Get druggable targets OG5_127917 All targets in OG5_127917
Loa Loa (eye worm) jmjC domain-containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi jmjC domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Echinococcus multilocularis jumonji domain containing protein Get druggable targets OG5_127917 All targets in OG5_127917
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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 %
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 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Pre-SET motif family protein 0.0251 0.6793 0.7456
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0281 0.7728 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.4303 0.5
Echinococcus granulosus jumonji domain containing protein 0.0049 0.0409 0.0529
Schistosoma mansoni jumonji domain containing protein 0.0106 0.2204 0.2864
Echinococcus multilocularis phd:f box containing protein 0.0253 0.6849 0.8863
Echinococcus multilocularis lysine specific demethylase 6a 0.0106 0.2204 0.2852
Echinococcus granulosus geminin 0.0205 0.532 0.6884
Loa Loa (eye worm) hypothetical protein 0.0302 0.8398 0.9218
Schistosoma mansoni cpg binding protein 0.0161 0.3945 0.5126
Schistosoma mansoni cpg binding protein 0.0179 0.4526 0.5881
Leishmania major hypothetical protein, conserved 0.0106 0.2204 0.5
Schistosoma mansoni cpg binding protein 0.0179 0.4526 0.5881
Onchocerca volvulus 0.0161 0.3945 0.5
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0106 0.2204 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0261 0.7114 0.9205
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.4303 0.5
Brugia malayi jmjC domain containing protein 0.0106 0.2204 0.2419
Echinococcus granulosus JmjC domain containing protein 4 0.0106 0.2204 0.2852
Echinococcus multilocularis jumonji domain containing protein 0.0049 0.0409 0.0529
Schistosoma mansoni phosphatidylserine receptor 0.0106 0.2204 0.2864
Echinococcus granulosus jumonji domain containing 1A 0.0106 0.2204 0.2852
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.4303 0.5
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0106 0.2204 0.7277
Schistosoma mansoni protein phosphatase 2C 0.0106 0.2204 0.2864
Schistosoma mansoni jumonji/arid domain-containing protein 0.028 0.7695 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.6793 0.7456
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0132 0.3028 1
Schistosoma mansoni hypothetical protein 0.0205 0.532 0.6913
Loa Loa (eye worm) jmjC domain-containing protein 0.0073 0.1156 0.1269
Echinococcus granulosus cpg binding protein 0.0179 0.4526 0.5856
Plasmodium vivax JmjC domain containing protein 0.0129 0.2922 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0106 0.2204 0.5
Brugia malayi jmjC domain containing protein 0.0106 0.2204 0.2419
Echinococcus multilocularis geminin 0.0205 0.532 0.6884
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0281 0.7728 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0325 0.9111 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.375 0.4116
Onchocerca volvulus 0.0286 0.7889 1
Brugia malayi jmjC domain containing protein 0.0106 0.2204 0.2419
Brugia malayi jmjC domain containing protein 0.0325 0.9111 1
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0106 0.2204 0.2864
Echinococcus granulosus lysine specific demethylase 5A 0.028 0.7695 0.9957
Schistosoma mansoni jumonji domain containing protein 0.0257 0.698 0.9071
Brugia malayi CXXC zinc finger family protein 0.0161 0.3945 0.433
Loa Loa (eye worm) hypothetical protein 0.0106 0.2204 0.2419
Schistosoma mansoni phd/f-box containing protein 0.0253 0.6849 0.8901
Loa Loa (eye worm) jmjC domain-containing protein 0.0106 0.2204 0.2419
Loa Loa (eye worm) CXXC zinc finger family protein 0.0161 0.3945 0.433
Echinococcus multilocularis JmjC domain containing protein 4 0.0106 0.2204 0.2852
Brugia malayi jmjC domain containing protein 0.0281 0.7728 0.8482
Brugia malayi jmjC domain containing protein 0.0196 0.5057 0.555
Toxoplasma gondii PLU-1 family protein 0.0045 0.0278 0.0919
Echinococcus multilocularis jumonji domain containing 1A 0.0106 0.2204 0.2852
Schistosoma mansoni hypothetical protein 0.0205 0.532 0.6913
Echinococcus granulosus phd:f box containing protein 0.0253 0.6849 0.8863
Brugia malayi jmjC domain containing protein 0.0196 0.5057 0.555
Echinococcus granulosus lysine specific demethylase 6a 0.0106 0.2204 0.2852
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0106 0.2204 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0106 0.2204 0.2419
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0218 0.5744 0.7432
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0218 0.5744 0.7432
Echinococcus multilocularis cpg binding protein 0.0179 0.4526 0.5856
Plasmodium falciparum JmjC domain-containing protein, putative 0.0129 0.2922 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0106 0.2204 0.2419
Brugia malayi jmjC domain containing protein 0.0106 0.2204 0.2419
Schistosoma mansoni jumonji/arid domain-containing protein 0.028 0.7695 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7407 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) 23.0999 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 89.1251 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

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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