Detailed information for compound 1451089

Basic information

Technical information
  • TDR Targets ID: 1451089
  • Name: 1-[5,6-dimethyl-2-(morpholin-4-ylmethyl)thien o[3,2-e]pyrimidin-4-yl]piperidine-4-carboxami de
  • MW: 389.515 | Formula: C19H27N5O2S
  • H donors: 1 H acceptors: 3 LogP: 1.64 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=O)C1CCN(CC1)c1nc(CN2CCOCC2)nc2c1c(C)c(s2)C
  • InChi: 1S/C19H27N5O2S/c1-12-13(2)27-19-16(12)18(24-5-3-14(4-6-24)17(20)25)21-15(22-19)11-23-7-9-26-10-8-23/h14H,3-11H2,1-2H3,(H2,20,25)
  • InChiKey: JWNFGEUAMVKIQO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[5,6-dimethyl-2-(morpholinomethyl)thieno[3,2-e]pyrimidin-4-yl]piperidine-4-carboxamide
  • 1-[5,6-dimethyl-2-(morpholinomethyl)-4-thieno[3,2-e]pyrimidinyl]-4-piperidinecarboxamide
  • 1-[5,6-dimethyl-2-(morpholinomethyl)thieno[3,2-e]pyrimidin-4-yl]isonipecotamide
  • T5335021
  • MLS000058495
  • SMR000068081

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), beta Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Conserved hypothetical protein Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania major mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania braziliensis mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma brucei gambiense mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma brucei mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania infantum mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Leishmania mexicana mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Trypanosoma congolense mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Leishmania donovani mitochondrial DNA polymerase beta Get druggable targets OG5_130965 All targets in OG5_130965
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative Get druggable targets OG5_130965 All targets in OG5_130965
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative polymerase (DNA directed), beta 335 aa 303 aa 32.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi glutaminase DH11.1 0.0286 0.7601 1
Loa Loa (eye worm) TAR-binding protein 0.0126 0.2733 0.3595
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4162 0.155
Trypanosoma brucei monoglyceride lipase, putative 0.0137 0.3092 0.2747
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0365 1 1
Mycobacterium ulcerans glutaminase 0.0286 0.7601 1
Plasmodium vivax PST-A protein 0.0137 0.3092 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.2733 0.3595
Trichomonas vaginalis glutaminase, putative 0.0286 0.7601 1
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2733 0.3595
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0501 0.0659
Mycobacterium ulcerans hypothetical protein 0.0192 0.4755 0.3689
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0173 0.4162 0.3871
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Plasmodium falciparum lysophospholipase, putative 0.0137 0.3092 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0137 0.3092 0.2747
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2733 0.3595
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.2733 0.3595
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0137 0.3092 0.5
Brugia malayi RNA binding protein 0.0126 0.2733 0.3595
Loa Loa (eye worm) glutaminase 0.0286 0.7601 1
Trypanosoma cruzi monoglyceride lipase, putative 0.0137 0.3092 0.2747
Loa Loa (eye worm) glutaminase 2 0.0286 0.7601 1
Echinococcus granulosus tar DNA binding protein 0.0126 0.2733 0.5
Plasmodium falciparum esterase, putative 0.0137 0.3092 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0173 0.4162 0.3871
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2733 0.3595
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0137 0.3092 0.5
Loa Loa (eye worm) RNA binding protein 0.0126 0.2733 0.3595
Mycobacterium tuberculosis Conserved hypothetical protein 0.0192 0.4755 1
Echinococcus multilocularis tar DNA binding protein 0.0126 0.2733 0.5
Plasmodium falciparum lysophospholipase, putative 0.0137 0.3092 0.5
Toxoplasma gondii hypothetical protein 0.0059 0.0705 0.5
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2733 0.3595
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0365 1 1
Plasmodium falciparum lysophospholipase, putative 0.0137 0.3092 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.0501 0.0659
Schistosoma mansoni tar DNA-binding protein 0.0126 0.2733 0.3595
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0062 0.0817 0.0358
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0137 0.3092 0.5
Brugia malayi TAR-binding protein 0.0126 0.2733 0.3595
Schistosoma mansoni glutaminase 0.0286 0.7601 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0501 0.0659
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0501 0.0659

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0794 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 19.9526 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) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 112.2018 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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