Detailed information for compound 1372153

Basic information

Technical information
  • TDR Targets ID: 1372153
  • Name: 3,4-dimethoxy-N-(pyridin-3-ylcarbamothioyl)be nzamide
  • MW: 317.363 | Formula: C15H15N3O3S
  • H donors: 2 H acceptors: 2 LogP: 2.39 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C(=O)NC(=S)Nc1cccnc1
  • InChi: 1S/C15H15N3O3S/c1-20-12-6-5-10(8-13(12)21-2)14(19)18-15(22)17-11-4-3-7-16-9-11/h3-9H,1-2H3,(H2,17,18,19,22)
  • InChiKey: YEWGCOACDFZPBT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,4-dimethoxy-N-(3-pyridylcarbamothioyl)benzamide
  • 3,4-dimethoxy-N-[(3-pyridylamino)-thioxomethyl]benzamide
  • 3,4-dimethoxy-N-(3-pyridylthiocarbamoyl)benzamide
  • ZINC00328764
  • MLS000711366
  • SMR000281133
  • Oprea1_367021
  • 1-(3,4-Dimethoxy-benzoyl)-3-pyridin-3-yl-thiourea
  • BAS 02818598

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Fructose-bisphosphate aldolase 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
Trichomonas vaginalis fructose-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
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
Treponema pallidum fructose-bisphosphate aldolase 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
Trichomonas vaginalis fructose-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
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
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 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
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 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
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.004 0.0075 0.0046
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1597 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0114 0.0085
Echinococcus multilocularis tar DNA binding protein 0.0067 0.0205 0.0176
Onchocerca volvulus 0.0159 0.0654 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0075 0.3384
Echinococcus granulosus lysine specific demethylase 5A 0.0037 0.0061 0.0031
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1597 1
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Echinococcus granulosus geminin 0.0178 0.0748 0.072
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.0188 0.1511
Brugia malayi TAR-binding protein 0.0067 0.0205 0.1646
Brugia malayi Bromodomain containing protein 0.0031 0.003 0.017
Entamoeba histolytica deoxycytidyl transferase, putative 0.004 0.0075 0.047
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.003 0.0247
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0061 0.0036
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0041 0.0264
Schistosoma mansoni terminal deoxycytidyl transferase 0.004 0.0075 0.0053
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.0387 0.3186
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.003 0.017
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.0719 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0114 0.0085
Wolbachia endosymbiont of Brugia malayi 4'-phosphopantetheinyl transferase 0.0025 0 0.5
Plasmodium falciparum phd finger protein, putative 0.0031 0.003 0.0247
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.0088 0.0059
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0205 0.0202
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.004 0.0075 0.0046
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0075 0.3687
Trypanosoma brucei unspecified product 0.0028 0.0015 0.0719
Echinococcus multilocularis GPCR, family 2 0.0033 0.0041 0.0011
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1597 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0075 0.3384
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.1597 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.0061 0.0031
Trypanosoma brucei unspecified product 0.004 0.0075 0.3687
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.01 0.0369 0.0341
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.0114 0.0887
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0075 0.3687
Schistosoma mansoni hypothetical protein 0.0033 0.0041 0.0013
Echinococcus multilocularis dna polymerase kappa 0.004 0.0075 0.0046
Brugia malayi MH2 domain containing protein 0.0126 0.0491 0.4066
Loa Loa (eye worm) hypothetical protein 0.0031 0.003 0.017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0114 0.0098
Trypanosoma cruzi DNA polymerase eta, putative 0.0066 0.0204 1
Brugia malayi RNA recognition motif domain containing protein 0.0067 0.0205 0.1646
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.0087 0.0306 0.2501
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0075 0.3384
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1597 1
Toxoplasma gondii kinesin motor domain-containing protein 0.027 0.1195 1
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.004 0.0075 0.3687
Loa Loa (eye worm) hypothetical protein 0.0071 0.0227 0.1833
Brugia malayi PHD-finger family protein 0.0031 0.003 0.017
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0075 0.1044
Chlamydia trachomatis holo [acyl-carrier protein] synthase 0.0025 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0031 0.003 0.0247
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.0114 0.0887
Brugia malayi jmjC domain containing protein 0.01 0.0369 0.3034
Echinococcus multilocularis dna polymerase eta 0.0066 0.0204 0.0175
Schistosoma mansoni hypothetical protein 0.0033 0.0041 0.0013
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0041 0.0011
Schistosoma mansoni jumonji/arid domain-containing protein 0.0037 0.0061 0.0036
Schistosoma mansoni DNA polymerase eta 0.0066 0.0204 0.0201
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0114 0.0098
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0041 0.0011
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.0387 0.3186
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0009 0.0078
Schistosoma mansoni hypothetical protein 0.0071 0.0227 0.0228
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.004 0.0075 0.1044
Loa Loa (eye worm) hypothetical protein 0.0033 0.0041 0.0264
Plasmodium vivax kinesin-5 0.027 0.1195 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.0719 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.004 0.0075 0.0053
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0205 0.0202
Toxoplasma gondii PHD-finger domain-containing protein 0.0031 0.003 0.0247
Leishmania major DNA polymerase eta, putative 0.0066 0.0204 1
Leishmania major DNA polymerase eta, putative 0.0039 0.0069 0.3404
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.004 0.0075 0.0555
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.0491 0.4066
Trypanosoma cruzi DNA polymerase eta, putative 0.0039 0.0069 0.3087
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0009 0.0078
Loa Loa (eye worm) hypothetical protein 0.0066 0.0204 0.1639
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.0114 0.0085
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0041 0.0011
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.0087 0.0306 0.0319
Loa Loa (eye worm) hypothetical protein 0.0053 0.0136 0.107
Leishmania major DNA polymerase kappa, putative 0.004 0.0075 0.3687
Echinococcus granulosus dna polymerase kappa 0.004 0.0075 0.0046
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.0114 0.0098
Mycobacterium tuberculosis Conserved hypothetical protein 0.004 0.0075 0.1044
Brugia malayi hypothetical protein 0.0159 0.0654 0.5435
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0015 0.0719
Echinococcus multilocularis kinesin family 1 0.2081 1 1
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0205 0.0202
Echinococcus granulosus GPCR family 2 0.0033 0.0041 0.0011
Brugia malayi Kinesin motor domain containing protein 0.027 0.1195 1
Entamoeba histolytica kinesin, putative 0.027 0.1195 0.7483
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.01 0.0369 0.0341
Loa Loa (eye worm) hypothetical protein 0.0104 0.0387 0.3186
Brugia malayi ImpB/MucB/SamB family protein 0.0066 0.0204 0.1639
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0205 0.0202
Echinococcus multilocularis L aminoadipate semialdehyde 0.0087 0.0306 0.0277
Loa Loa (eye worm) kinesin-like protein KLP2 0.027 0.1195 1
Trypanosoma brucei unspecified product 0.0028 0.0015 0.0719
Schistosoma mansoni hypothetical protein 0.0178 0.0748 0.083
Trypanosoma brucei DNA polymerase eta, putative 0.0066 0.0204 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.0306 0.2501
Echinococcus granulosus dna polymerase eta 0.0066 0.0204 0.0175
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0039 0.0069 0.058
Schistosoma mansoni tar DNA-binding protein 0.0067 0.0205 0.0202
Brugia malayi RNA binding protein 0.0067 0.0205 0.1646
Loa Loa (eye worm) RNA binding protein 0.0067 0.0205 0.1646
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.1597 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0041 0.0264
Loa Loa (eye worm) jmjC domain-containing protein 0.0037 0.0061 0.0435
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0041 0.0264
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0015 0.0719
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Brugia malayi jmjC domain containing protein 0.0037 0.0061 0.0435
Echinococcus multilocularis geminin 0.0178 0.0748 0.072
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0227 0.1833
Leishmania major hypothetical protein, conserved 0.0027 0.0009 0.0458
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0009 0.0458
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1597 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.0719 1
Schistosoma mansoni hypothetical protein 0.0033 0.0041 0.0013
Giardia lamblia Kinesin-5 0.027 0.1195 0.7435
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0009 0.0078
Mycobacterium ulcerans DNA polymerase IV 0.004 0.0075 0.1044
Schistosoma mansoni kinesin eg-5 0.027 0.1195 0.1346
Schistosoma mansoni jumonji domain containing protein 0.008 0.0269 0.0276
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.0114 0.0085
Schistosoma mansoni hypothetical protein 0.0033 0.0041 0.0013
Loa Loa (eye worm) hypothetical protein 0.0159 0.0654 0.5435
Echinococcus granulosus jumonji domain containing protein 0.0043 0.0088 0.0059
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0009 0.0078
Echinococcus granulosus tar DNA binding protein 0.0067 0.0205 0.0176
Echinococcus granulosus L aminoadipate semialdehyde 0.0087 0.0306 0.0277
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1597 1
Schistosoma mansoni hypothetical protein 0.0178 0.0748 0.083
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.0491 0.4066
Trypanosoma brucei DNA polymerase IV, putative 0.004 0.0075 0.3687
Brugia malayi ImpB/MucB/SamB family protein 0.004 0.0075 0.0555
Onchocerca volvulus 0.0087 0.0306 0.4427
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.1597 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.0387 0.3186
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Loa Loa (eye worm) TAR-binding protein 0.0067 0.0205 0.1646
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1597 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.004 0.0075 0.3384
Trypanosoma brucei DNA polymerase kappa, putative 0.004 0.0075 0.3687
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0041 0.0011
Plasmodium falciparum kinesin-5 0.027 0.1195 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0067 0.0205 0.1646
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.1597 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.1597 1
Schistosoma mansoni hypothetical protein 0.181 0.8685 1
Giardia lamblia DINP protein human, muc B family 0.004 0.0075 0.0291
Trypanosoma brucei DNA polymerase kappa, putative 0.0028 0.0015 0.0719

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) = 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) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 50.1187 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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