Detailed information for compound 1502918

Basic information

Technical information
  • TDR Targets ID: 1502918
  • Name: 3,4-dimethoxy-N-(pyridin-3-ylmethylcarbamothi oyl)benzamide
  • MW: 331.389 | Formula: C16H17N3O3S
  • H donors: 2 H acceptors: 2 LogP: 2.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C(=O)NC(=S)NCc1cccnc1
  • InChi: 1S/C16H17N3O3S/c1-21-13-6-5-12(8-14(13)22-2)15(20)19-16(23)18-10-11-4-3-7-17-9-11/h3-9H,10H2,1-2H3,(H2,18,19,20,23)
  • InChiKey: UIDGDIOJHRMJNV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3,4-dimethoxy-N-(3-pyridylmethylcarbamothioyl)benzamide
  • 3,4-dimethoxy-N-[(3-pyridylmethylamino)-thioxomethyl]benzamide
  • 3,4-dimethoxy-N-(3-pyridylmethylthiocarbamoyl)benzamide
  • MLS000711122
  • SMR000280889
  • AG-690/15429893
  • ZINC04310112
  • 1-(3,4-Dimethoxy-benzoyl)-3-pyridin-3-ylmethyl-thiourea
  • BAS 02818597
  • Oprea1_458366

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.023 0.0452
Plasmodium vivax serine/threonine kinase-1, putative 0.006 0.0527 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0318 0.5089 1
Echinococcus multilocularis insulin receptor 0.0097 0.1189 0.251
Mycobacterium ulcerans hypothetical protein 0.0109 0.1405 0.0688
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 0.102 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0503 0.0988
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.023 0.0485
Echinococcus granulosus twitchin 0.0036 0.0107 0.0161
Brugia malayi Protein kinase domain containing protein 0.0087 0.102 0.2004
Schistosoma mansoni serine/threonine protein kinase 0.006 0.0527 0.1112
Mycobacterium ulcerans hypothetical protein 0.0109 0.1405 0.0688
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0087 0.102 0.2004
Schistosoma mansoni tyrosine kinase 0.0161 0.2325 0.4907
Echinococcus multilocularis dual specificity 0.0087 0.102 0.2153
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.006 0.0527 0.3757
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.006 0.0527 0.2526
Echinococcus granulosus roundabout 2 0.0044 0.0255 0.0384
Echinococcus multilocularis 0.0091 0.1089 0.2299
Schistosoma mansoni tyrosine kinase 0.0161 0.2325 0.4907
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.077 0.1625
Loa Loa (eye worm) CMGC/CLK protein kinase 0.006 0.0527 0.1035
Entamoeba histolytica protein kinase, putative 0.0087 0.102 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0171 0.0336
Leishmania major protein kinase, putative 0.006 0.0527 0.3757
Echinococcus multilocularis cyclin dependent kinase 5 0.0043 0.023 0.0485
Echinococcus multilocularis neuroglian 0.0034 0.0083 0.0176
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.023 0.0485
Loa Loa (eye worm) TK/EGFR protein kinase 0.0298 0.4738 0.9309
Echinococcus granulosus cyclin dependent kinase 0.0043 0.023 0.0347
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0161 0.2325 0.3505
Loa Loa (eye worm) hypothetical protein 0.0086 0.0996 0.1957
Brugia malayi Protein kinase domain containing protein 0.0097 0.1189 0.2336
Brugia malayi hypothetical protein 0.0119 0.1574 0.3093
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0043 0.023 0.0347
Entamoeba histolytica hypothetical protein 0.0087 0.102 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0318 0.5089 1
Schistosoma mansoni tyrosine kinase 0.0298 0.4738 1
Brugia malayi Protein kinase domain containing protein 0.0043 0.023 0.0452
Mycobacterium ulcerans bifunctional N-acetylglucosamine-1-phosphate uridyltransferase/glucosamine-1-phosphate acetyltransferase 0.0596 1 1
Echinococcus granulosus macrophage colony stimulating factor 1 receptor 0.0405 0.6632 1
Wolbachia endosymbiont of Brugia malayi N-acetylglucosamine-1-phosphate uridyltransferase 0.0596 1 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0298 0.4738 0.9309
Schistosoma mansoni tyrosine kinase 0.0157 0.2247 0.4743
Mycobacterium tuberculosis Probable UDP-N-acetylglucosamine pyrophosphorylase GlmU 0.0596 1 1
Echinococcus granulosus hypothetical protein 0.0058 0.0503 0.0758
Brugia malayi Protein kinase domain containing protein 0.006 0.0527 0.1035
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.077 0.1161
Toxoplasma gondii eukaryotic initiation factor-2B, gamma subunit, putative 0.0109 0.1405 1
Schistosoma mansoni tyrosine kinase 0.0157 0.2247 0.4743
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.077 0.4595
Schistosoma mansoni cyclin-dependent kinase 5 activator 0.0248 0.386 0.8147
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.023 0.0452
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.006 0.0527 0.3757
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.077 0.1625
Echinococcus granulosus cyclin dependent kinase 1 0.0043 0.023 0.0347
Schistosoma mansoni nephrin 0.0034 0.0083 0.0176
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0097 0.1189 0.1793
Loa Loa (eye worm) hypothetical protein 0.0086 0.0996 0.1957
Entamoeba histolytica protein kinase, putative 0.0087 0.102 1
Echinococcus multilocularis 0.0058 0.0503 0.1062
Schistosoma mansoni serine/threonine protein kinase 0.006 0.0527 0.1112
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.006 0.0527 0.3757
Loa Loa (eye worm) hypothetical protein 0.0041 0.0206 0.0405
Echinococcus multilocularis epidermal growth factor receptor 0.0298 0.4738 1
Mycobacterium ulcerans molybdopterin-guanine dinucleotide biosynthesis protein A 0.0109 0.1405 0.0688
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.006 0.0527 0.3757
Loa Loa (eye worm) hypothetical protein 0.0044 0.0255 0.05
Echinococcus multilocularis cyclin dependent kinase 5 activator 1 0.0248 0.386 0.8147
Loa Loa (eye worm) TK/INSR protein kinase 0.0097 0.1189 0.2336
Treponema pallidum licC protein (licC) 0.0109 0.1405 0.5
Schistosoma mansoni tyrosine kinase 0.0097 0.1189 0.251
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0087 0.102 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.023 0.0485
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.077 0.6835
Echinococcus granulosus cyclin dependent kinase 5 activator 1 0.0248 0.386 0.582
Schistosoma mansoni tyrosine kinase 0.0157 0.2247 0.4743
Echinococcus granulosus neuroglian 0.0034 0.0083 0.0126
Echinococcus granulosus epidermal growth factor receptor 0.0161 0.2325 0.3505
Schistosoma mansoni serine/threonine protein kinase 0.0087 0.102 0.2153
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0087 0.102 1
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0097 0.1189 0.251
Loa Loa (eye worm) hypothetical protein 0.0119 0.1574 0.3093
Echinococcus granulosus epidermal growth factor receptor 0.0298 0.4738 0.7143
Loa Loa (eye worm) hypothetical protein 0.0044 0.0255 0.05
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.006 0.0527 0.3757
Trichomonas vaginalis CMGC family protein kinase 0.006 0.0527 1
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.023 0.0485
Loa Loa (eye worm) hypothetical protein 0.0248 0.386 0.7584
Echinococcus granulosus insulin receptor 0.0097 0.1189 0.1793
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0087 0.102 1
Schistosoma mansoni cell adhesion molecule 0.0039 0.0171 0.0361
Schistosoma mansoni tyrosine kinase 0.0097 0.1189 0.251
Echinococcus granulosus cyclin dependent kinase 5 0.0043 0.023 0.0347
Echinococcus granulosus dual specificity 0.0087 0.102 0.1538
Leishmania major protein kinase, putative 0.006 0.0527 0.3757
Echinococcus multilocularis cyclin dependent kinase 0.0043 0.023 0.0485
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0043 0.023 0.0452
Echinococcus multilocularis dual specificity protein kinase clk2 0.006 0.0527 0.1112
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0039 0.0171 0.0258
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.006 0.0527 0.3757
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.077 0.1625
Echinococcus multilocularis epidermal growth factor receptor 0.0161 0.2325 0.4907
Echinococcus granulosus dual specificity protein kinase clk2 0.006 0.0527 0.0794
Echinococcus multilocularis roundabout 2 0.0044 0.0255 0.0537
Onchocerca volvulus Tyrosine kinase homolog 0.0283 0.4476 1
Giardia lamblia Kinase, CMGC CLK 0.006 0.0527 1
Brugia malayi cell division control protein 2 homolog 0.0043 0.023 0.0452
Mycobacterium tuberculosis Conserved hypothetical protein 0.0109 0.1405 0.0688
Loa Loa (eye worm) hypothetical protein 0.0119 0.1574 0.3093
Plasmodium falciparum protein serine/threonine kinase-1 0.006 0.0527 1
Entamoeba histolytica protein kinase domain containing protein 0.0087 0.102 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0109 0.1405 0.0688

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 13.1154 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) = 17.7828 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) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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