Detailed information for compound 1315048

Basic information

Technical information
  • TDR Targets ID: 1315048
  • Name: N-[(3,4-dimethoxyphenyl)methyl]-4-pyrrolidin- 1-ylsulfonylbenzamide
  • MW: 404.48 | Formula: C20H24N2O5S
  • H donors: 1 H acceptors: 3 LogP: 2.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CNC(=O)c2ccc(cc2)S(=O)(=O)N2CCCC2)ccc1OC
  • InChi: 1S/C20H24N2O5S/c1-26-18-10-5-15(13-19(18)27-2)14-21-20(23)16-6-8-17(9-7-16)28(24,25)22-11-3-4-12-22/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,21,23)
  • InChiKey: QCOVCUPDOGFZRU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(3,4-dimethoxyphenyl)methyl]-4-pyrrolidin-1-ylsulfonyl-benzamide
  • N-[(3,4-dimethoxyphenyl)methyl]-4-1-pyrrolidinylsulfonylbenzamide
  • N-(3,4-dimethoxybenzyl)-4-pyrrolidin-1-ylsulfonyl-benzamide
  • SMR000154671
  • T5670468
  • MLS000568576
  • ZINC03301444

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
Mycobacterium ulcerans 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
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii 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
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 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
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans 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
Candida albicans aldehyde dehydrogenase 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
Schistosoma mansoni 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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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 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
Candida albicans Mitochondrial 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
Leishmania infantum 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
Schistosoma mansoni 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
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0869 0.3877
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0041 0.1142 0.509
Loa Loa (eye worm) hypothetical protein 0.0036 0.0952 0.0952
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.2243 1
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0869 0.0869
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.2243 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0818 0.3648
Echinococcus multilocularis voltage gated potassium channel 0.0012 0.0124 0.0552
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0124 0.0124
Schistosoma mansoni hypothetical protein 0.0032 0.0818 0.0818
Schistosoma mansoni hypothetical protein 0.0069 0.2106 0.2106
Mycobacterium leprae putative cytochrome p450 0.0016 0.0258 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.1741 0.1741
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0041 0.1142 0.509
Loa Loa (eye worm) hypothetical protein 0.0012 0.0124 0.0124
Echinococcus multilocularis GPCR, family 2 0.0032 0.0818 0.3648
Brugia malayi Cytochrome P450 family protein 0.0059 0.1741 0.1741
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0869 0.3877
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.3216 0.3216
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0258 0.0258
Schistosoma mansoni hypothetical protein 0.0032 0.0818 0.0818
Loa Loa (eye worm) MH2 domain-containing protein 0.0124 0.3986 0.3986
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0041 0.1142 0.1142
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.0869 0.0869
Loa Loa (eye worm) transcription factor SMAD2 0.0124 0.3986 0.3986
Schistosoma mansoni hypothetical protein 0.0032 0.0818 0.0818
Brugia malayi MH2 domain containing protein 0.0124 0.3986 0.3986
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.3216 0.3216
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.2106 0.2106
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0869 0.3079
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.0869 0.3877
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0818 0.3648
Echinococcus granulosus GPCR family 2 0.0032 0.0818 0.3648
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0869 0.3877
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0869 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.2243 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2243 0.2037
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0818 0.0818
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0034 0.0869 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0818 0.0818
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.1273 0.1273
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2243 0.2037
Echinococcus granulosus voltage gated potassium channel 0.0012 0.0124 0.0552
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0818 0.0818
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0041 0.1142 0.1142
Schistosoma mansoni voltage-gated potassium channel 0.0012 0.0124 0.0124
Brugia malayi Cytochrome P450 family protein 0.0016 0.0258 0.0258
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.3216 0.3216
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0012 0.0124 0.0552
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0869 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.0869 0.3877
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0869 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.2243 0.2037
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0012 0.0124 0.0124
Brugia malayi isocitrate dehydrogenase 0.0034 0.0869 0.0869
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0818 0.3648
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0818 0.3648
Schistosoma mansoni voltage-gated potassium channel 0.0045 0.1273 0.1273
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0012 0.0124 0.0552
Echinococcus granulosus cytochrome P450 2K1 0.0016 0.0258 0.1153
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0034 0.0869 1
Brugia malayi Cytochrome P450 family protein 0.0016 0.0258 0.0258
Echinococcus multilocularis 0.0016 0.0258 0.1153
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.0869 0.3079
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.2243 1
Brugia malayi cytochrome P450 0.0016 0.0258 0.0258
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0258 0.0258
Schistosoma mansoni cytochrome P450 0.0016 0.0258 0.0258
Schistosoma mansoni hypothetical protein 0.0032 0.0818 0.0818
Loa Loa (eye worm) hypothetical protein 0.0101 0.3216 0.3216
Loa Loa (eye worm) hypothetical protein 0.0069 0.2106 0.2106
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0869 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.2243 1
Loa Loa (eye worm) cytochrome P450 0.0016 0.0258 0.0258
Schistosoma mansoni hypothetical protein 0.0016 0.0258 0.0258
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0869 0.3079
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2243 0.2243
Brugia malayi Cytochrome P450 family protein 0.0016 0.0258 0.0258
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0818 0.0818
Mycobacterium leprae Conserved hypothetical protein 0.0016 0.0258 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0869 0.3079
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.0869 0.3877
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.2243 0.2243
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0258 0.0258
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0869 0.0869

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 10 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) 14.7157 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 (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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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