Detailed information for compound 1407865

Basic information

Technical information
  • TDR Targets ID: 1407865
  • Name: 2-(3,4-dimethoxyphenyl)-N-([1,3]thiazolo[3,2- a]benzimidazol-1-ylmethyl)ethanamine hydrochl oride
  • MW: 403.926 | Formula: C20H22ClN3O2S
  • H donors: 1 H acceptors: 1 LogP: 4.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(CCNCc2csc3n2c2ccccc2n3)ccc1OC.Cl
  • InChi: 1S/C20H21N3O2S.ClH/c1-24-18-8-7-14(11-19(18)25-2)9-10-21-12-15-13-26-20-22-16-5-3-4-6-17(16)23(15)20;/h3-8,11,13,21H,9-10,12H2,1-2H3;1H
  • InChiKey: LZZUGNMDMHEOLO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-(3,4-dimethoxyphenyl)-N-(thiazolo[3,2-a]benzimidazol-1-ylmethyl)ethanamine hydrochloride
  • 2-(3,4-dimethoxyphenyl)-N-(1-thiazolo[3,2-a]benzimidazolylmethyl)ethanamine hydrochloride
  • homoveratryl-(thiazolo[3,2-a]benzimidazol-1-ylmethyl)amine hydrochloride
  • MLS000079731
  • SMR000041897

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
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
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
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
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0015 0.0034 0.0034
Onchocerca volvulus 0.0033 0.0677 0.1373
Onchocerca volvulus 0.0058 0.1623 0.3293
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0119 0.0119
Brugia malayi hypothetical protein 0.0123 0.4008 0.4008
Echinococcus granulosus leukotriene A 4 hydrolase 0.0267 0.9332 0.9332
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0016 0.0056 0.0056
Echinococcus multilocularis leukotriene A 4 hydrolase 0.0267 0.9332 0.9332
Loa Loa (eye worm) hypothetical protein 0.0148 0.4929 0.4929
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0016 0.0056 0.0056
Echinococcus multilocularis lamin dm0 0.0033 0.0677 0.0677
Loa Loa (eye worm) hypothetical protein 0.0016 0.0056 0.0056
Echinococcus granulosus lamin dm0 0.0033 0.0677 0.0677
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4789 0.4789
Schistosoma mansoni lamin 0.0033 0.0677 0.0725
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0119 0.0119
Onchocerca volvulus Huntingtin homolog 0.0148 0.4929 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0677 0.0677
Echinococcus multilocularis musashi 0.0033 0.0677 0.0677
Echinococcus multilocularis lamin 0.0033 0.0677 0.0677
Echinococcus granulosus lamin 0.0033 0.0677 0.0677
Schistosoma mansoni lamin 0.0033 0.0677 0.0725
Brugia malayi intermediate filament protein 0.0033 0.0677 0.0677
Onchocerca volvulus Huntingtin homolog 0.0148 0.4929 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1623 0.1623
Schistosoma mansoni survival motor neuron protein 0.0058 0.1623 0.1739
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0677 0.0677
Echinococcus granulosus intermediate filament protein 0.0033 0.0677 0.0677
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0677 0.0677
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4789 0.4789
Schistosoma mansoni intermediate filament proteins 0.0033 0.0677 0.0725
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0677 0.0677
Brugia malayi hypothetical protein 0.0148 0.4929 0.4929
Onchocerca volvulus 0.0033 0.0677 0.1373
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.0267 0.9332 1
Schistosoma mansoni hypothetical protein 0.0058 0.1623 0.1739
Loa Loa (eye worm) hypothetical protein 0.0032 0.0655 0.0655
Loa Loa (eye worm) leukotriene A4 hydrolase 0.0267 0.9332 0.9332
Loa Loa (eye worm) hypothetical protein 0.0148 0.4929 0.4929
Brugia malayi MH2 domain containing protein 0.0144 0.4789 0.4789

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.122 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.5849 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) = 6.3096 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 10.4179 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 (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 23.1093 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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