Detailed information for compound 1424859

Basic information

Technical information
  • TDR Targets ID: 1424859
  • Name: N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl] -2-(1-methyltetrazol-5-yl)sulfanylethanamine
  • MW: 389.902 | Formula: C18H20ClN5OS
  • H donors: 1 H acceptors: 3 LogP: 3.57 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)COc1ccc(cc1)CNCCSc1nnnn1C
  • InChi: 1S/C18H20ClN5OS/c1-24-18(21-22-23-24)26-11-10-20-12-14-4-8-17(9-5-14)25-13-15-2-6-16(19)7-3-15/h2-9,20H,10-13H2,1H3
  • InChiKey: GQVHDBWNCLOLGF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(1-methyltetrazol-5-yl)sulfanyl-ethanamine
  • N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-[(1-methyl-5-tetrazolyl)thio]ethanamine
  • [4-(4-chlorobenzyl)oxybenzyl]-[2-[(1-methyltetrazol-5-yl)thio]ethyl]amine
  • N-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanamine
  • NCGC00103343-01
  • AN-465/42837317
  • N-{4-[(4-chlorobenzyl)oxy]benzyl}-N-{2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]ethyl}amine
  • STK291301

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis geminin 0.0165 1 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3052 0.3038
Loa Loa (eye worm) hypothetical protein 0.0017 0.0063 0.005
Brugia malayi Bromodomain containing protein 0.0037 0.1411 0.1169
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1256 0.1239
Brugia malayi MH2 domain containing protein 0.0144 0.8627 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.038 0.036
Brugia malayi hypothetical protein 0.0035 0.1259 0.0983
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0023 0.0456 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.1259 0.1242
Mycobacterium ulcerans hypothetical protein 0.0023 0.0456 1
Brugia malayi TAR-binding protein 0.0062 0.3052 0.3177
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0456 0.5
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0023 0.0456 1
Plasmodium vivax acyl-CoA synthetase, putative 0.0017 0.0063 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.1571 0.1802
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.1259 0.1242
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.8627 1
Entamoeba histolytica hypothetical protein 0.0035 0.1259 1
Echinococcus multilocularis tar DNA binding protein 0.0062 0.3052 0.3038
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3052 0.3038
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0023 0.0456 1
Entamoeba histolytica hypothetical protein 0.0035 0.1259 1
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0023 0.0456 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.038 0.036
Loa Loa (eye worm) hypothetical protein 0.0017 0.0063 0.005
Loa Loa (eye worm) hypothetical protein 0.0037 0.1416 0.1622
Brugia malayi Bromodomain containing protein 0.0073 0.3815 0.4111
Echinococcus granulosus zinc finger protein 0.0019 0.0185 0.0166
Schistosoma mansoni zinc finger protein 0.0019 0.0185 0.0166
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.3052 0.3177
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3052 0.3038
Schistosoma mansoni hypothetical protein 0.0165 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.2813 0.2798
Loa Loa (eye worm) hypothetical protein 0.0041 0.1696 0.1947
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0023 0.0456 1
Schistosoma mansoni hypothetical protein 0.002 0.0254 0.0235
Onchocerca volvulus 0.0023 0.0456 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3052 0.3038
Loa Loa (eye worm) hypothetical protein 0.0023 0.0456 0.0506
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0456 1
Loa Loa (eye worm) TAR-binding protein 0.0062 0.3052 0.3522
Loa Loa (eye worm) hypothetical protein 0.0017 0.0063 0.005
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0456 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.3052 0.3522
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.2813 0.2798
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0023 0.0456 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1256 0.1239
Loa Loa (eye worm) hypothetical protein 0.0017 0.0063 0.005
Loa Loa (eye worm) RNA binding protein 0.0062 0.3052 0.3522
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0017 0.0063 0.139
Loa Loa (eye worm) hypothetical protein 0.0069 0.3535 0.4084
Brugia malayi PHD-finger family protein 0.0024 0.0535 0.0096
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0017 0.0063 0.5
Brugia malayi RNA binding protein 0.0062 0.3052 0.3177
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0456 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.038 0.036
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0456 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.8627 1
Schistosoma mansoni hypothetical protein 0.0165 1 1
Schistosoma mansoni bromodomain containing protein 0.0061 0.3047 0.3033
Mycobacterium ulcerans acyl-CoA synthetase 0.0023 0.0456 1
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.006 0.0047
Entamoeba histolytica hypothetical protein 0.0035 0.1259 1
Plasmodium falciparum acyl-CoA synthetase 0.0017 0.0063 0.5
Schistosoma mansoni tar DNA-binding protein 0.0062 0.3052 0.3038
Loa Loa (eye worm) hypothetical protein 0.0023 0.0456 0.0506
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0023 0.0456 0.5
Echinococcus multilocularis zinc finger protein 0.0019 0.0185 0.0166
Entamoeba histolytica hypothetical protein 0.0035 0.1259 1
Echinococcus granulosus tar DNA binding protein 0.0062 0.3052 0.3038
Loa Loa (eye worm) hypothetical protein 0.0023 0.0456 0.0506
Loa Loa (eye worm) hypothetical protein 0.0017 0.0063 0.005
Leishmania major 4-coumarate:coa ligase-like protein 0.0023 0.0456 0.5
Loa Loa (eye worm) PHD-finger family protein 0.002 0.0254 0.0272
Schistosoma mansoni hypothetical protein 0.0035 0.1259 0.1242
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.1259 0.1242

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 28.1838 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
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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