Detailed information for compound 1425361

Basic information

Technical information
  • TDR Targets ID: 1425361
  • Name: methyl 2-[(4-carbamoylpiperidine-1-carbothioy l)amino]-4,5-diethoxybenzoate
  • MW: 409.5 | Formula: C19H27N3O5S
  • H donors: 1 H acceptors: 2 LogP: 2.04 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(N=C(N2CCC(CC2)C(=O)N)S)c(cc1OCC)C(=O)OC
  • InChi: 1S/C19H27N3O5S/c1-4-26-15-10-13(18(24)25-3)14(11-16(15)27-5-2)21-19(28)22-8-6-12(7-9-22)17(20)23/h10-12H,4-9H2,1-3H3,(H2,20,23)(H,21,28)
  • InChiKey: CRFRKVDTPXANEI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[(4-carbamoylpiperidine-1-carbothioyl)amino]-4,5-diethoxy-benzoate
  • 2-[[(4-carbamoyl-1-piperidinyl)-thioxomethyl]amino]-4,5-diethoxybenzoic acid methyl ester
  • 2-[(4-carbamoylpiperidine-1-carbothioyl)amino]-4,5-diethoxy-benzoic acid methyl ester
  • methyl 2-[(4-aminocarbonylpiperidin-1-yl)carbothioylamino]-4,5-diethoxy-benzoate
  • SMR000310806
  • methyl 2-({[4-(aminocarbonyl)piperidin-1-yl]carbonothioyl}amino)-4,5-diethoxybenzoate
  • MLS000621879

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans aldehyde dehydrogenase 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
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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 mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Mycobacterium ulcerans aldehyde dehydrogenase 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 multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Toxoplasma gondii 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
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans 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
Mycobacterium ulcerans 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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Candida albicans Mitochondrial aldehyde dehydrogenase 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 Retinal dehydrogenase 1, putative 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor 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
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 %
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
Schistosoma mansoni tar DNA-binding protein 0.0249 0.2852 0.2852
Loa Loa (eye worm) RNA binding protein 0.0249 0.2852 0.5935
Echinococcus multilocularis geminin 0.0205 0.2313 0.2313
Brugia malayi latrophilin 2 splice variant baaae 0.0279 0.3225 0.6712
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.1708 1
Brugia malayi MH2 domain containing protein 0.0016 0.0009 0.0018
Loa Loa (eye worm) hypothetical protein 0.0286 0.3303 0.6874
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0135 1
Echinococcus multilocularis GPCR, family 2 0.0129 0.1391 0.1391
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0135 0.1905
Schistosoma mansoni smad1 5 8 and 0.0016 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0129 0.1391 0.1391
Echinococcus granulosus tar DNA binding protein 0.0249 0.2852 0.2852
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.0009 0.0018
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0708 0.0708
Echinococcus granulosus Smad4 0.0016 0.0009 0.0009
Schistosoma mansoni tar DNA-binding protein 0.0249 0.2852 0.2852
Schistosoma mansoni smad1 5 8 and 0.0016 0.0009 0.0009
Schistosoma mansoni tar DNA-binding protein 0.0249 0.2852 0.2852
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0135 1
Brugia malayi N-terminal motif family protein 0.0186 0.2082 0.4333
Brugia malayi MH2 domain containing protein 0.0016 0.0009 0.0018
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.3413 1
Schistosoma mansoni tar DNA-binding protein 0.0249 0.2852 0.2852
Echinococcus granulosus GPCR family 2 0.0129 0.1391 0.1391
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.0009 0.0009
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0249 0.2852 0.5935
Schistosoma mansoni Smad4 0.0016 0.0009 0.0009
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0708 0.4143
Toxoplasma gondii hypothetical protein 0.0048 0.0392 0.5541
Echinococcus multilocularis tar DNA binding protein 0.0249 0.2852 0.2852
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0129 0.1391 0.1391
Loa Loa (eye worm) hypothetical protein 0.0408 0.4805 1
Echinococcus multilocularis Smad4 0.0016 0.0009 0.0009
Brugia malayi MH1 domain containing protein 0.0016 0.0009 0.0018
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Schistosoma mansoni smad 0.0016 0.0009 0.0009
Brugia malayi Calcitonin receptor-like protein seb-1 0.0408 0.4805 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.0009 0.0009
Brugia malayi RNA recognition motif domain containing protein 0.0249 0.2852 0.5935
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.0009 0.0018
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0139 0.1516 0.4442
Loa Loa (eye worm) hypothetical protein 0.0186 0.2082 0.4333
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0129 0.1391 0.1391
Brugia malayi hypothetical protein 0.0017 0.002 0.0042
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.0708 0.0708
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.1516 0.4442
Echinococcus multilocularis smad 0.0016 0.0009 0.0009
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0186 0.2082 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0279 0.3225 0.3225
Leishmania major mitochondrial DNA polymerase beta 0.0295 0.3413 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0708 0.2074
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0129 0.1391 0.1391
Loa Loa (eye worm) hypothetical protein 0.0129 0.1391 0.2896
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0129 0.1391 0.1391
Brugia malayi hypothetical protein 0.0026 0.0135 0.0281
Schistosoma mansoni tar DNA-binding protein 0.0249 0.2852 0.2852
Brugia malayi hypothetical protein 0.0286 0.3303 0.6874
Brugia malayi MH1 domain containing protein 0.0016 0.0009 0.0018
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0135 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.0708 0.0708
Loa Loa (eye worm) TAR-binding protein 0.0249 0.2852 0.5935
Loa Loa (eye worm) Smad1 0.0016 0.0009 0.0018
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.0009 0.0009
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0408 0.4805 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0129 0.1391 0.2896
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0135 0.0395
Mycobacterium ulcerans hypothetical protein 0.0155 0.1708 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.3303 0.3303
Brugia malayi MH2 domain containing protein 0.0237 0.271 0.5641
Brugia malayi Smad1 0.0016 0.0009 0.0018
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0135 0.0395
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.0708 0.0708
Echinococcus granulosus geminin 0.0205 0.2313 0.2313
Schistosoma mansoni hypothetical protein 0.0129 0.1391 0.1391
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0135 0.0395
Brugia malayi TAR-binding protein 0.0249 0.2852 0.5935
Loa Loa (eye worm) transcription factor SMAD2 0.0237 0.271 0.5641
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.0318 0.0931
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0318 0.0931
Schistosoma mansoni hypothetical protein 0.0205 0.2313 0.2313
Loa Loa (eye worm) hypothetical protein 0.0026 0.0135 0.0281
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.3413 1
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.0318 0.0931
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.0318 0.0931
Brugia malayi RNA binding protein 0.0249 0.2852 0.5935
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0408 0.4805 1
Schistosoma mansoni hypothetical protein 0.0129 0.1391 0.1391
Leishmania major hypothetical protein, conserved 0.0026 0.0135 0.0395
Loa Loa (eye worm) hypothetical protein 0.0279 0.3225 0.6712
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0139 0.1516 0.4442
Schistosoma mansoni survival motor neuron protein 0.0058 0.0523 0.0523
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.005 0.0429 0.1256
Brugia malayi Latrophilin receptor protein 2 0.0129 0.1391 0.2896
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0295 0.3413 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0708 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0129 0.1391 0.1391
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0129 0.1391 0.2896
Schistosoma mansoni hypothetical protein 0.0058 0.0523 0.0523
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0523 0.109
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.3303 0.3303
Schistosoma mansoni smad1 5 8 and 0.0016 0.0009 0.0009
Schistosoma mansoni hypothetical protein 0.0205 0.2313 0.2313
Echinococcus granulosus smad 0.0016 0.0009 0.0009
Loa Loa (eye worm) MH2 domain-containing protein 0.0237 0.271 0.5641

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0231 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 Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 12.5893 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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