Detailed information for compound 1383643

Basic information

Technical information
  • TDR Targets ID: 1383643
  • Name: 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethox y-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methy lpiperazin-1-yl)ethanone hydrochloride
  • MW: 576.167 | Formula: C31H46ClN3O5
  • H donors: 0 H acceptors: 1 LogP: 5.27 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1cc2c(cc1OCC)CCN(C2Cc1ccc(c(c1)OCC)OCC)C(=O)CN1CCN(CC1)C.Cl
  • InChi: 1S/C31H45N3O5.ClH/c1-6-36-27-11-10-23(19-28(27)37-7-2)18-26-25-21-30(39-9-4)29(38-8-3)20-24(25)12-13-34(26)31(35)22-33-16-14-32(5)15-17-33;/h10-11,19-21,26H,6-9,12-18,22H2,1-5H3;1H
  • InChiKey: AXRXXMALSKFYMU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methyl-1-piperazinyl)ethanone hydrochloride
  • 1-[1-(3,4-diethoxybenzyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methylpiperazin-1-yl)ethanone hydrochloride
  • MLS000769173
  • SMR000433907
  • 1-[1-(3,4-Diethoxy-benzyl)-6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methyl-piperazin-1-yl)-eth anone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi intermediate filament 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin 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
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
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative 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
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed 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
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein 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
Echinococcus multilocularis cytoplasmic intermediate filament protein 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 0.0655 0.0653
Trichomonas vaginalis ribonuclease H1, putative 0.0711 0.2578 1
Trypanosoma cruzi ribonuclease H1, putative 0.0711 0.2578 1
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Brugia malayi Zinc knuckle family protein 0.006 0.0108 0.041
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.006 0.0108 0.041
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Leishmania major ribonuclease H1, putative 0.0711 0.2578 0.5
Brugia malayi RNase H family protein 0.0711 0.2578 1
Treponema pallidum ribonuclease H (rnhA) 0.0711 0.2578 0.5
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.006 0.0108 0.041
Echinococcus granulosus RNA directed DNA polymerase 0.006 0.0108 0.041
Onchocerca volvulus 0.006 0.0108 0.041
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Schistosoma mansoni scy1(yeast) protein kinase-like 0.006 0.0108 0.0106
Schistosoma mansoni phosphoglucomutase 0.0711 0.2578 0.2576
Onchocerca volvulus Telomerase reverse transcriptase homolog 0.006 0.0108 0.041
Schistosoma mansoni hypothetical protein 0.006 0.0108 0.0106
Brugia malayi hypothetical protein 0.006 0.0108 0.041
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.006 0.0108 0.041
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.006 0.0108 0.041
Brugia malayi reverse transcriptase 0.006 0.0108 0.041
Schistosoma mansoni serine/threonine protein kinase 0.006 0.0108 0.0106
Brugia malayi reverse transcriptase 0.006 0.0108 0.041
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.006 0.0108 0.041
Echinococcus granulosus geminin 0.0205 0.0655 0.2536
Schistosoma mansoni protein kinase 0.006 0.0108 0.0106
Brugia malayi RNase H family protein 0.0711 0.2578 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0002 1
Onchocerca volvulus 0.006 0.0108 0.041
Onchocerca volvulus Ribonuclease H1 homolog 0.0711 0.2578 1
Brugia malayi hypothetical protein 0.006 0.0108 0.041
Schistosoma mansoni hypothetical protein 0.006 0.0108 0.0106
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.006 0.0108 0.041
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.006 0.0108 0.041
Echinococcus multilocularis ribonuclease H1 0.0711 0.2578 1
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.006 0.0108 0.041
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0002 1
Mycobacterium tuberculosis Possible maturase 0.006 0.0108 0.5
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.006 0.0108 0.041
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.006 0.0108 0.041
Trypanosoma cruzi ribonuclease H1, putative 0.0711 0.2578 1
Brugia malayi reverse transcriptase 0.006 0.0108 0.041
Echinococcus granulosus KRAB A domain containing protein 0.006 0.0108 0.041
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Loa Loa (eye worm) hypothetical protein 0.0033 0.0002 1
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Brugia malayi RNase H family protein 0.0711 0.2578 1
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.006 0.0108 0.041
Echinococcus multilocularis geminin 0.0205 0.0655 0.2536
Brugia malayi hypothetical protein 0.006 0.0108 0.041
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Trypanosoma brucei hypothetical protein, conserved 0.0771 0.2807 0.2728
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.006 0.0108 0.041
Trypanosoma brucei ribonuclease H1 0.0711 0.2578 0.2497
Echinococcus granulosus RNA directed DNA polymerase reverse transcriptase 0.006 0.0108 0.041
Schistosoma mansoni phosphoglucomutase 0.0711 0.2578 0.2576
Brugia malayi hypothetical protein 0.006 0.0108 0.041
Trypanosoma brucei RNA helicase, putative 0.2666 1 1
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Brugia malayi Zinc knuckle family protein 0.006 0.0108 0.041
Trypanosoma brucei ingi protein (ORF1) 0.0771 0.2807 0.2728
Wolbachia endosymbiont of Brugia malayi ribonuclease HI 0.0711 0.2578 0.5
Schistosoma mansoni phosphoglucomutase 0.0711 0.2578 0.2576
Giardia lamblia Ribonuclease H 0.0711 0.2578 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0771 0.2807 0.2728
Trypanosoma brucei ingi protein (ORF1) 0.0771 0.2807 0.2728
Trypanosoma brucei unspecified product 0.0771 0.2807 0.2728
Brugia malayi Pao retrotransposon peptidase family protein 0.006 0.0108 0.041
Echinococcus multilocularis RNA directed DNA polymerase (reverse transcriptase) 0.006 0.0108 0.041
Schistosoma mansoni hypothetical protein 0.0205 0.0655 0.0653
Echinococcus multilocularis RNA directed DNA polymerase 0.006 0.0108 0.041
Toxoplasma gondii ribonuclease HI protein 0.0711 0.2578 0.5
Echinococcus granulosus ribonuclease H1 0.0711 0.2578 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1636 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) 0.6573 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) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 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) 11.6891 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) 35.4813 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) 39.8107 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) 56.2341 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) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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