Detailed information for compound 1456563

Basic information

Technical information
  • TDR Targets ID: 1456563
  • Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-propan -2-yl-1,3,4-thiadiazol-2-yl)butanediamide
  • MW: 406.499 | Formula: C19H26N4O4S
  • H donors: 2 H acceptors: 4 LogP: 2.12 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNC(=O)CCC(=O)Nc2nnc(s2)C(C)C)ccc1OC
  • InChi: 1S/C19H26N4O4S/c1-12(2)18-22-23-19(28-18)21-17(25)8-7-16(24)20-10-9-13-5-6-14(26-3)15(11-13)27-4/h5-6,11-12H,7-10H2,1-4H3,(H,20,24)(H,21,23,25)
  • InChiKey: QMPPEQVKVATVBB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-isopropyl-1,3,4-thiadiazol-2-yl)butanediamide
  • N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(5-isopropyl-1,3,4-thiadiazol-2-yl)succinamide
  • ZINC02404449
  • MLS000331754
  • N-[2-(3,4-Dimethoxy-phenyl)-ethyl]-N'-(5-isopropyl-[1,3,4]thiadiazol-2-yl)-succinamide
  • SMR000220772
  • STOCK4S-58366

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
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 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 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
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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 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
Mycobacterium ulcerans 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 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
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 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
Schistosoma mansoni 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) hypothetical protein 0.0043 0.0516 0.0516
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0014 0.0279
Loa Loa (eye worm) hypothetical protein 0.0043 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0286 0.751 0.751
Echinococcus multilocularis snurportin 1 0.0372 1 1
Brugia malayi RNA, U transporter 1 0.0099 0.2121 0.2823
Brugia malayi beta-lactamase 0.0043 0.0516 0.0687
Echinococcus multilocularis importin subunit beta 1 0.0035 0.0266 0.0266
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0856 0.0856
Plasmodium vivax importin-beta 2, putative 0.0035 0.0266 0.515
Loa Loa (eye worm) hypothetical protein 0.0026 0.0014 0.0014
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0516 0.5
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4897 0.4897
Loa Loa (eye worm) hypothetical protein 0.0035 0.0266 0.0266
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0516 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0516 0.0516
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0014 0.0279
Plasmodium falciparum importin beta, putative 0.0035 0.0266 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0516 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0266 0.515
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1378 1
Brugia malayi RNA recognition motif domain containing protein 0.0195 0.4897 0.652
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0856 0.0856
Toxoplasma gondii ABC1 family protein 0.0043 0.0516 0.3743
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0516 1
Leishmania major hypothetical protein, conserved 0.0026 0.0014 0.0104
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0516 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0942 0.1255
Schistosoma mansoni survival motor neuron protein 0.0058 0.0942 0.0942
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4897 0.4897
Loa Loa (eye worm) RNA binding protein 0.0195 0.4897 0.4897
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1378 0.1378
Schistosoma mansoni hypothetical protein 0.0372 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1378 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0516 0.0516
Loa Loa (eye worm) hypothetical protein 0.0043 0.0516 0.0516
Trichomonas vaginalis esterase, putative 0.0043 0.0516 1
Loa Loa (eye worm) TAR-binding protein 0.0195 0.4897 0.4897
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0856 0.0856
Entamoeba histolytica hypothetical protein 0.0028 0.0075 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0516 0.0516
Brugia malayi RNA binding protein 0.0195 0.4897 0.652
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0856 0.0856
Brugia malayi hypothetical protein 0.0026 0.0014 0.0019
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0516 0.0687
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4897 0.4897
Echinococcus granulosus importin subunit beta 1 0.0035 0.0266 0.0266
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1378 0.1378
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0014 0.0541
Leishmania major hypothetical protein, conserved 0.0043 0.0516 0.3743
Schistosoma mansoni importin beta-1 0.0035 0.0266 0.0266
Schistosoma mansoni hypothetical protein 0.0058 0.0942 0.0942
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0516 0.0516
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4897 0.4897
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0516 0.0516
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0014 0.0279
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7286 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0856 0.0856
Brugia malayi beta-lactamase family protein 0.0043 0.0516 0.0687
Echinococcus multilocularis tar DNA binding protein 0.0195 0.4897 0.4897
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0516 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0014 0.0541
Brugia malayi Importin beta-1 subunit 0.0035 0.0266 0.0354
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1378 1
Schistosoma mansoni tar DNA-binding protein 0.0195 0.4897 0.4897
Trypanosoma brucei importin beta-1 subunit, putative 0.0035 0.0266 0.515
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0195 0.4897 0.4897
Leishmania major importin beta-1 subunit, putative 0.0028 0.0075 0.0547
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0516 0.0516
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1378 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0856 0.0856
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0516 0.0516
Toxoplasma gondii HEAT repeat-containing protein 0.0035 0.0266 0.1927
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1378 0.1274
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0075 0.1461
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.751 0.751
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0516 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0516 0.0516
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0014 0.0279
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0372 1 1
Echinococcus granulosus tar DNA binding protein 0.0195 0.4897 0.4897
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0516 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1378 0.1378
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1378 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.751 0.751
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0856 0.0856
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0516 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0028 0.0075 0.1461
Trypanosoma cruzi importin beta-1 subunit, putative 0.0028 0.0075 0.1461
Loa Loa (eye worm) hypothetical protein 0.0043 0.0516 0.0516
Onchocerca volvulus 0.0058 0.0942 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0026 0 0.5
Trichomonas vaginalis importin beta-1, putative 0.0028 0.0075 0.1461
Brugia malayi TAR-binding protein 0.0195 0.4897 0.652
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0856 0.1139
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0014 0.0104
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0516 1
Brugia malayi beta-lactamase family protein 0.0043 0.0516 0.0687
Mycobacterium leprae Probable lipase LipE 0.0043 0.0516 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1378 0.1378
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0856 0.0856
Brugia malayi hypothetical protein 0.0286 0.751 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 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
Potency (functional) = 8.9125 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) 25.1189 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) 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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