Detailed information for compound 1425417

Basic information

Technical information
  • TDR Targets ID: 1425417
  • Name: methyl 3-[(2,6-dichlorobenzoyl)amino]thiophen e-2-carboxylate
  • MW: 330.186 | Formula: C13H9Cl2NO3S
  • H donors: 1 H acceptors: 2 LogP: 4.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1sccc1NC(=O)c1c(Cl)cccc1Cl
  • InChi: 1S/C13H9Cl2NO3S/c1-19-13(18)11-9(5-6-20-11)16-12(17)10-7(14)3-2-4-8(10)15/h2-6H,1H3,(H,16,17)
  • InChiKey: QRDQRRILVHJBQB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[(2,6-dichlorophenyl)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
  • 3-[(2,6-dichlorobenzoyl)amino]thiophene-2-carboxylic acid methyl ester
  • methyl 3-[(2,6-dichlorophenyl)carbonylamino]thiophene-2-carboxylate
  • ZINC00434019
  • Oprea1_323021
  • IVK/8048308
  • MLS001163418
  • SMR000496707
  • methyl 3-[(2,6-dichlorobenzoyl)amino]-2-thiophenecarboxylate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I 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
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
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
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
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Echinococcus granulosus tar DNA binding protein 0.0137 0.2609 0.2609
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0005 0.0005
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0244 0.4834 0.4834
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0257 0.0257
Loa Loa (eye worm) TAR-binding protein 0.0137 0.2609 0.5398
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0069 0.1219 0.1219
Mycobacterium leprae PROBABLE ADENOSYLMETHIONINE-8-AMINO-7-OXONONANOATE AMINOTRANSFERASE BIOA 0.0161 0.3115 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0069 0.1219 0.1219
Brugia malayi RNA recognition motif domain containing protein 0.0137 0.2609 0.5398
Schistosoma mansoni hypothetical protein 0.005 0.081 0.081
Schistosoma mansoni hypothetical protein 0.0107 0.2002 0.2002
Brugia malayi hypothetical protein 0.0082 0.1472 0.3045
Loa Loa (eye worm) hypothetical protein 0.0045 0.0714 0.1477
Trypanosoma cruzi PAB1-binding protein , putative 0.0082 0.1472 1
Echinococcus multilocularis cpg binding protein 0.0037 0.0541 0.0541
Schistosoma mansoni cpg binding protein 0.0035 0.05 0.05
Mycobacterium ulcerans hypothetical protein 0.0161 0.3115 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0288 0.0595
Echinococcus granulosus Aminotransferase class III 0.0023 0.0257 0.0257
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0069 0.1219 0.1219
Loa Loa (eye worm) hypothetical protein 0.005 0.081 0.1676
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0069 0.1219 0.1219
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0023 0.0257 0.5
Schistosoma mansoni cpg binding protein 0.0037 0.0541 0.0541
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0244 0.4834 0.4834
Mycobacterium ulcerans aminopeptidase N PepN 0.0069 0.1219 0.3365
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0244 0.4834 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0244 0.4834 0.4834
Toxoplasma gondii aminopeptidase N protein 0.0024 0.0288 0.0255
Onchocerca volvulus 0.0069 0.1219 1
Plasmodium vivax ataxin-2 like protein, putative 0.0082 0.1472 1
Loa Loa (eye worm) hypothetical protein 0.0082 0.1472 0.3045
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0069 0.1219 0.1219
Echinococcus granulosus GPCR family 2 0.005 0.081 0.081
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.005 0.081 0.081
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Echinococcus multilocularis aminopeptidase N 0.0069 0.1219 0.1219
Echinococcus granulosus ornithine aminotransferase 0.0023 0.0257 0.0257
Loa Loa (eye worm) hypothetical protein 0.0045 0.0714 0.1477
Schistosoma mansoni hypothetical protein 0.0037 0.0541 0.0541
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0005 0.0005
Loa Loa (eye worm) latrophilin receptor protein 2 0.005 0.081 0.1676
Onchocerca volvulus 0.0069 0.1219 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0137 0.2609 0.5398
Plasmodium falciparum ataxin-2 like protein, putative 0.0082 0.1472 1
Brugia malayi TATA binding protein associated factor 0.0024 0.0288 0.0595
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2609 0.2609
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0069 0.1219 0.1219
Toxoplasma gondii LsmAD domain-containing protein 0.0082 0.1472 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.2002 0.4141
Schistosoma mansoni hypothetical protein 0.0494 1 1
Brugia malayi Peptidase family M1 containing protein 0.0069 0.1219 0.2521
Brugia malayi hypothetical protein 0.0069 0.1219 0.2521
Schistosoma mansoni aminopeptidase A (M01 family) 0.0024 0.0288 0.0288
Trypanosoma cruzi Aminopeptidase M1, putative 0.0069 0.1219 0.7861
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1142 0.7286
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0045 0.0714 0.0714
Onchocerca volvulus 0.0024 0.0288 0.2362
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1305 0.1305
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0244 0.4834 0.4834
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0244 0.4834 0.4834
Echinococcus multilocularis tar DNA binding protein 0.0137 0.2609 0.2609
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0037 0.0541 0.0541
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0157 0.3029 0.6266
Onchocerca volvulus 0.0035 0.05 0.4106
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0244 0.4834 0.4834
Trypanosoma cruzi aminopeptidase, putative 0.0069 0.1219 0.7861
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0069 0.1219 0.7861
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0024 0.0288 0.0255
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0024 0.0288 0.0288
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0002 0.0004
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0045 0.0714 0.3599
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2609 0.2609
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0069 0.1219 0.1219
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0024 0.0288 0.0288
Echinococcus multilocularis Aminotransferase class III 0.0023 0.0257 0.0257
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0161 0.3115 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0069 0.1219 0.7861
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0024 0.0288 0.0924
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0244 0.4834 0.4834
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0037 0.0541 0.0541
Brugia malayi Peptidase family M1 containing protein 0.0069 0.1219 0.2521
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0288 0.0288
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.005 0.081 0.081
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0244 0.4834 1
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0069 0.1219 0.7861
Trypanosoma brucei PAB1-binding protein , putative 0.0082 0.1472 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0069 0.1219 0.7861
Brugia malayi Calcitonin receptor-like protein seb-1 0.0157 0.3029 0.6266
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0024 0.0288 0.0288
Trypanosoma cruzi PAB1-binding protein , putative 0.0082 0.1472 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0024 0.0288 0.0255
Echinococcus granulosus leukotriene A 4 hydrolase 0.0024 0.0288 0.0288
Loa Loa (eye worm) TATA binding protein associated factor 0.0024 0.0288 0.0595
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0024 0.0288 0.0288
Leishmania major hypothetical protein, conserved 0.0082 0.1472 1
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2609 0.2609
Brugia malayi hypothetical protein 0.0053 0.0873 0.1807
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0069 0.1219 0.3912
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0005 0.001
Toxoplasma gondii aminopeptidase n, putative 0.0024 0.0288 0.0255
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0069 0.1219 0.1219
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0069 0.1219 0.1219
Echinococcus granulosus aminopeptidase N 0.0069 0.1219 0.1219
Loa Loa (eye worm) hypothetical protein 0.0024 0.0288 0.0595
Brugia malayi hypothetical protein 0.0024 0.0288 0.0595
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0157 0.3029 0.6266
Brugia malayi latrophilin 2 splice variant baaae 0.0107 0.2002 0.4141
Loa Loa (eye worm) aminopeptidase N 0.0069 0.1219 0.2521
Brugia malayi RNA binding protein 0.0137 0.2609 0.5398
Mycobacterium tuberculosis Probable aminotransferase 0.0161 0.3115 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.005 0.081 0.1676
Schistosoma mansoni cpg binding protein 0.0037 0.0541 0.0541
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.005 0.081 0.081
Schistosoma mansoni hypothetical protein 0.005 0.081 0.081
Trypanosoma brucei Aminopeptidase M1, putative 0.0069 0.1219 0.7861
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2609 0.2609
Schistosoma mansoni hypothetical protein 0.005 0.081 0.081
Brugia malayi Peptidase family M1 containing protein 0.0024 0.0288 0.0595
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0023 0.0257 0.5
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0045 0.0714 0.0714
Loa Loa (eye worm) RNA binding protein 0.0137 0.2609 0.5398
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0024 0.0288 0.0595
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0069 0.1219 0.1219
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0069 0.1219 0.3912
Loa Loa (eye worm) hypothetical protein 0.0157 0.3029 0.6266
Loa Loa (eye worm) hypothetical protein 0.0024 0.0288 0.0595
Echinococcus multilocularis ornithine aminotransferase 0.0023 0.0257 0.0257
Entamoeba histolytica aminopeptidase, putative 0.0069 0.1219 1
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0161 0.3115 1
Schistosoma mansoni tar DNA-binding protein 0.0137 0.2609 0.2609
Plasmodium falciparum ataxin-2 like protein, putative 0.0082 0.1472 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0069 0.1219 0.1219
Brugia malayi CXXC zinc finger family protein 0.0035 0.05 0.1035
Mycobacterium ulcerans aminopeptidase N PepN 0.0024 0.0288 0.0109
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0069 0.1219 0.7861
Loa Loa (eye worm) hypothetical protein 0.0045 0.0714 0.1477
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0024 0.0288 0.0255
Brugia malayi Latrophilin receptor protein 2 0.005 0.081 0.1676
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0069 0.1219 0.1219
Schistosoma mansoni hypothetical protein 0.005 0.081 0.081
Brugia malayi TAR-binding protein 0.0137 0.2609 0.5398
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0023 0.0257 0.0531
Toxoplasma gondii aminopeptidase N, putative 0.0024 0.0288 0.0255
Echinococcus multilocularis GPCR, family 2 0.005 0.081 0.081
Loa Loa (eye worm) peptidase family M1 containing protein 0.0024 0.0288 0.0595
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0161 0.3115 1
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0024 0.0288 0.0255
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.005 0.081 0.081
Echinococcus granulosus cpg binding protein 0.0037 0.0541 0.0541
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.05 0.1035
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0023 0.0257 0.0257

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.2944 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) = 3.9811 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) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 20.5962 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) 25.4639 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds that Act as Agonists of the Vanilloid Receptor 1: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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