Detailed information for compound 1451039

Basic information

Technical information
  • TDR Targets ID: 1451039
  • Name: [4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl thieno[5,4-d]pyrimidin-6-yl]-(4-ethylpiperazi n-1-yl)methanone
  • MW: 421.558 | Formula: C23H27N5OS
  • H donors: 0 H acceptors: 3 LogP: 3.88 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)C(=O)c1sc2c(c1C)c(ncn2)N1CCc2c(C1)cccc2
  • InChi: 1S/C23H27N5OS/c1-3-26-10-12-27(13-11-26)23(29)20-16(2)19-21(24-15-25-22(19)30-20)28-9-8-17-6-4-5-7-18(17)14-28/h4-7,15H,3,8-14H2,1-2H3
  • InChiKey: NDZXUTAUEZWSOT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-thieno[5,4-d]pyrimidin-6-yl]-(4-ethylpiperazin-1-yl)methanone
  • [4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methyl-6-thieno[5,4-d]pyrimidinyl]-(4-ethyl-1-piperazinyl)methanone
  • 2-{6-[(4-ethylpiperazin-1-yl)carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
  • MLS000682745
  • SMR000312102
  • EU-0032872
  • Oprea1_227183

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0867 0.1816
Echinococcus multilocularis GPCR, family 2 0.0031 0.0007 0.0014
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.2067 0.5
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0867 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.2067 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0098 0.3077 0.3077
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4777 1
Schistosoma mansoni hypothetical protein 0.0031 0.0007 0.0014
Loa Loa (eye worm) transcription factor SMAD2 0.0248 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0067 0.1656 0.1656
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4777 1
Brugia malayi RNA binding protein 0.0135 0.4777 0.4777
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.0007 0.0007
Schistosoma mansoni hypothetical protein 0.0067 0.1656 0.3466
Brugia malayi Calcitonin receptor-like protein seb-1 0.0098 0.3077 0.3077
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.0007 0.0014
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0867 0.1816
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.2067 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.2067 1
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4777 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0867 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0098 0.3077 0.3077
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4777 1
Brugia malayi latrophilin 2 splice variant baaae 0.0067 0.1656 0.1656
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.2067 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.2067 0.2067
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.2067 0.5
Schistosoma mansoni hypothetical protein 0.0031 0.0007 0.0014
Schistosoma mansoni hypothetical protein 0.0031 0.0007 0.0014
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.2067 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.2067 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0135 0.4777 0.4777
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0031 0 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0 0.5
Brugia malayi TAR-binding protein 0.0135 0.4777 0.4777
Loa Loa (eye worm) hypothetical protein 0.0098 0.3077 0.3077
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.2067 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.0007 0.0014
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.2067 0.5
Echinococcus granulosus GPCR family 2 0.0031 0.0007 0.0014
Loa Loa (eye worm) hypothetical protein 0.0031 0.0007 0.0007
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.2067 0.5
Loa Loa (eye worm) RNA binding protein 0.0135 0.4777 0.4777
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.2067 0.4326
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0031 0 0.5
Brugia malayi Probable ClpP-like protease 0.0076 0.2067 0.2067
Brugia malayi RNA recognition motif domain containing protein 0.0135 0.4777 0.4777
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.2067 0.4326
Loa Loa (eye worm) MH2 domain-containing protein 0.0248 1 1
Brugia malayi Latrophilin receptor protein 2 0.0031 0.0007 0.0007
Echinococcus multilocularis tar DNA binding protein 0.0135 0.4777 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.0007 0.0014
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.2067 0.4326
Schistosoma mansoni hypothetical protein 0.0031 0.0007 0.0014
Echinococcus granulosus tar DNA binding protein 0.0135 0.4777 1
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0031 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0135 0.4777 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.0007 0.0014
Loa Loa (eye worm) TAR-binding protein 0.0135 0.4777 0.4777

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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