Detailed information for compound 1344741

Basic information

Technical information
  • TDR Targets ID: 1344741
  • Name: (4S,5R,6R)-4-cyclopropyl-6-ethoxy-5-(3-hydrox ypropyl)-N-phenyl-5,6-dihydro-4H-pyran-2-carb oxamide
  • MW: 345.433 | Formula: C20H27NO4
  • H donors: 2 H acceptors: 2 LogP: 3.42 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC[C@H]1[C@H](OCC)OC(=C[C@@H]1C1CC1)C(=O)Nc1ccccc1
  • InChi: 1S/C20H27NO4/c1-2-24-20-16(9-6-12-22)17(14-10-11-14)13-18(25-20)19(23)21-15-7-4-3-5-8-15/h3-5,7-8,13-14,16-17,20,22H,2,6,9-12H2,1H3,(H,21,23)/t16-,17-,20-/m1/s1
  • InChiKey: SRLRTILCAUMUDD-MBOZVWFJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000766512
  • SMR000441981

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
Loa Loa (eye worm) hypothetical protein 0.006 0.5614 0.6066
Loa Loa (eye worm) hypothetical protein 0.0049 0.4024 0.4348
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0518 0.0559
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.7509 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0851 0.0721
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0851 0.0679
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.1232 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.7509 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.5614 0.4997
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.7509 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3975
Brugia malayi PHD-finger family protein 0.003 0.1264 0.0036
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0851 0.0721
Loa Loa (eye worm) hypothetical protein 0.0085 0.9254 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.7509 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.7509 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9414
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.5614 0.4997
Loa Loa (eye worm) hypothetical protein 0.0046 0.3611 0.3902
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1232 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9752
Loa Loa (eye worm) hypothetical protein 0.0041 0.2863 0.3093
Brugia malayi Bromodomain containing protein 0.0046 0.3599 0.2699
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1232 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0518 0.0242
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Schistosoma mansoni bromodomain containing protein 0.0076 0.7956 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2863 0.1859
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.1232 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.1232 0.1332
Schistosoma mansoni hypothetical protein 0.0041 0.2863 0.3318
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.1232 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.5614 0.6066
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.3186 0.3975
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.7332 0.9752
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.7509 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.1232 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.7509 0.9414
Loa Loa (eye worm) hypothetical protein 0.0052 0.4357 0.4709

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.8275 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) 20.7865 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the Phosphatase Activity of Eya2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488939] ChEMBL. No reference
Potency (functional) = 70.7946 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.