Detailed information for compound 1498975

Basic information

Technical information
  • TDR Targets ID: 1498975
  • Name: [2-[(4-chlorophenyl)methyl-methylamino]-2-oxo ethyl] 3-methyl-1-benzofuran-2-carboxylate
  • MW: 371.814 | Formula: C20H18ClNO4
  • H donors: 0 H acceptors: 2 LogP: 4.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CN(C(=O)COC(=O)c1oc2c(c1C)cccc2)C
  • InChi: 1S/C20H18ClNO4/c1-13-16-5-3-4-6-17(16)26-19(13)20(24)25-12-18(23)22(2)11-14-7-9-15(21)10-8-14/h3-10H,11-12H2,1-2H3
  • InChiKey: LMCCSKOSXTUVRA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(4-chlorophenyl)methyl-methyl-amino]-2-oxo-ethyl] 3-methylbenzofuran-2-carboxylate
  • 3-methyl-2-benzofurancarboxylic acid [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] ester
  • 3-methylbenzofuran-2-carboxylic acid [2-[(4-chlorobenzyl)-methyl-amino]-2-keto-ethyl] ester
  • [2-[(4-chlorophenyl)methyl-methyl-amino]-2-oxo-ethyl] 3-methyl-1-benzofuran-2-carboxylate
  • ZINC05310949
  • T5357268

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens Rap guanine nucleotide exchange factor (GEF) 4 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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 mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi N-terminal motif family protein Get druggable targets OG5_131726 All targets in OG5_131726
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
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131726 All targets in OG5_131726
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog Get druggable targets OG5_131726 All targets in OG5_131726
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi regulator of G-protein signaling egl-10 0.0011 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0011 0.0146 0.0146
Schistosoma mansoni hypothetical protein 0.0205 0.9364 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0744 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0744 0.0744
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2262 0.2416
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0744 0.0795
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Schistosoma mansoni dep domain containing protein 0.0011 0.0146 0.0156
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0744 1
Brugia malayi TAR-binding protein 0.0076 0.3273 0.3273
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0011 0.0146 0.0146
Toxoplasma gondii hypothetical protein 0.0011 0.0146 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0146 0.0156
Schistosoma mansoni hypothetical protein 0.0019 0.0542 0.0579
Echinococcus granulosus dna polymerase kappa 0.0023 0.0744 0.0795
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1593 0.1593
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0542 0.0542
Schistosoma mansoni hypothetical protein 0.0019 0.0542 0.0579
Schistosoma mansoni regulator of G protein signaling 0.0011 0.0146 0.0156
Schistosoma mansoni hypothetical protein 0.0205 0.9364 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.0744 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2262 0.2416
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0744 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2262 0.2416
Echinococcus multilocularis tar DNA binding protein 0.0076 0.3273 0.3495
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0218 1 1
Schistosoma mansoni DNA polymerase eta 0.0023 0.0744 0.0795
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0146 0.0156
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.0744 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2262 0.2262
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3273 0.3495
Schistosoma mansoni hypothetical protein 0.0019 0.0542 0.0579
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0744 1
Giardia lamblia DINP protein human, muc B family 0.0023 0.0744 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0542 0.0542
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.0744 1
Onchocerca volvulus 0.0011 0.0146 0.0146
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2262 0.2416
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3273 0.3495
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0542 0.0579
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.3273 0.3273
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2262 0.2416
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0011 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0019 0.0542 0.0542
Brugia malayi hypothetical protein 0.0011 0.0146 0.0146
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0146 0.0156
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0011 0.0146 0.0156
Echinococcus granulosus tar DNA binding protein 0.0076 0.3273 0.3495
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3273 0.3495
Echinococcus multilocularis dna polymerase eta 0.0023 0.0744 0.0795
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.0744 1
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.0744 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0542 0.0579
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0146 0.0156
Loa Loa (eye worm) hypothetical protein 0.0011 0.0146 0.0146
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.0744 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2498 0.2498
Schistosoma mansoni hypothetical protein 0.0041 0.1593 0.1701
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0542 0.0579
Brugia malayi hypothetical protein 0.0011 0.0146 0.0146
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2262 0.2416
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0542 0.0579
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2498 0.2498
Echinococcus granulosus GPCR family 2 0.0019 0.0542 0.0579
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0744 0.0744
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0744 0.0795
Echinococcus multilocularis regulator of G protein signaling 7 0.0011 0.0146 0.0156
Schistosoma mansoni z-protein (S1r protein) 0.0011 0.0146 0.0156
Schistosoma mansoni dishevelled 0.0011 0.0146 0.0156
Echinococcus granulosus dna polymerase eta 0.0023 0.0744 0.0795
Loa Loa (eye worm) TAR-binding protein 0.0076 0.3273 0.3273
Leishmania major DNA polymerase kappa, putative 0.0023 0.0744 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.3273 0.3273
Trypanosoma brucei unspecified product 0.0023 0.0744 1
Schistosoma mansoni hypothetical protein 0.0019 0.0542 0.0579
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0744 0.0795
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0744 1
Echinococcus multilocularis geminin 0.0205 0.9364 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2498 0.2498
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2262 0.2262
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3273 0.3495
Brugia malayi RNA binding protein 0.0076 0.3273 0.3273
Schistosoma mansoni dishevelled 0.0011 0.0146 0.0156
Loa Loa (eye worm) hypothetical protein 0.0041 0.1593 0.1593
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0744 1
Echinococcus granulosus segment polarity protein dishevelled 0.0011 0.0146 0.0156
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0011 0.0146 0.0146
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.0744 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0744 0.0795
Loa Loa (eye worm) hypothetical protein 0.0023 0.0744 0.0744
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2262 0.2416
Loa Loa (eye worm) RNA binding protein 0.0076 0.3273 0.3273
Echinococcus granulosus regulator of G protein signaling 7 0.0011 0.0146 0.0156
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.0744 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0744 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0542 0.0579
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0011 0.0146 0.0156
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Loa Loa (eye worm) DIX domain-containing protein 0.0011 0.0146 0.0146
Leishmania major DNA polymerase eta, putative 0.0023 0.0744 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0744 0.0744
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0744 0.0795
Schistosoma mansoni tar DNA-binding protein 0.0076 0.3273 0.3495
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0542 0.0542
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Echinococcus multilocularis segment polarity protein dishevelled 0.0011 0.0146 0.0156
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.0744 1
Loa Loa (eye worm) hypothetical protein 0.006 0.2498 0.2498
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0011 0.0146 0.0146
Loa Loa (eye worm) hypothetical protein 0.0218 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.0744 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0011 0.0146 0.0156
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.0744 1
Brugia malayi DIX domain containing protein 0.0011 0.0146 0.0146
Echinococcus granulosus geminin 0.0205 0.9364 1

Activities

Activity type Activity value Assay description Source 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) 7.9433 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 70.7946 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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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