Detailed information for compound 1406697

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.548 | Formula: C25H34N2O4
  • H donors: 0 H acceptors: 2 LogP: 4.52 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1CCN(CC1)C1CCN(CC1)C(=O)c1oc2c(c1C)ccc(c2C)C
  • InChi: 1S/C25H34N2O4/c1-5-30-25(29)19-8-12-26(13-9-19)20-10-14-27(15-11-20)24(28)23-18(4)21-7-6-16(2)17(3)22(21)31-23/h6-7,19-20H,5,8-15H2,1-4H3
  • InChiKey: KSPOSLBIKHXOFS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Mus musculus transient receptor potential cation channel, subfamily C, member 4 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Transient receptor potential-gamma protein, putative Get druggable targets OG5_128782 All targets in OG5_128782
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus TRP transient receptor potential channel Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi Transient-receptor-potential like protein Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis transient receptor potential ion channel A Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni transient receptor potential channel 4 Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum ko:K05328 transient receptor potential cation channel, subfamily C,, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis transient receptor potential gamma protein Get druggable targets OG5_128782 All targets in OG5_128782
Schistosoma japonicum Short transient receptor potential channel 5, putative Get druggable targets OG5_128782 All targets in OG5_128782
Echinococcus multilocularis TRP (transient receptor potential) channel Get druggable targets OG5_128782 All targets in OG5_128782
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
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 %
Echinococcus multilocularis short transient receptor potential channel 6 transient receptor potential cation channel, subfamily C, member 4 890 aa 799 aa 31.2 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus GPCR family 2 0.0019 0.06 0.0532
Schistosoma mansoni hypothetical protein 0.0049 0.2126 0.207
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.06 0.106
Schistosoma mansoni cpg binding protein 0.0037 0.1492 0.1431
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2684 0.4745
Echinococcus granulosus transient receptor potential gamma protein 0.0117 0.5572 0.554
Echinococcus granulosus Protein patched homolog 1 0.0051 0.2219 0.2163
Schistosoma mansoni cpg binding protein 0.0035 0.1392 0.133
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0171 0.0303
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.06 0.0532
Echinococcus multilocularis protein dispatched 1 0.0058 0.2584 0.2531
Echinococcus multilocularis transient receptor potential ion channel A 0.0113 0.5374 0.5341
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.2963 1
Echinococcus multilocularis transient receptor potential gamma protein 0.0117 0.5572 0.554
Schistosoma mansoni hypothetical protein 0.0019 0.06 0.0532
Brugia malayi CXXC zinc finger family protein 0.0035 0.1392 0.246
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.06 0.106
Echinococcus granulosus cpg binding protein 0.0037 0.1492 0.1431
Echinococcus multilocularis sterol regulatory element binding protein 0.0051 0.2219 0.2163
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.5657 1
Onchocerca volvulus 0.0035 0.1392 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.8241 0.8229
Echinococcus granulosus sterol regulatory element binding protein 0.0051 0.2219 0.2163
Brugia malayi CHE-14 protein 0.0051 0.2219 0.3923
Loa Loa (eye worm) hypothetical protein 0.004 0.1645 0.2908
Echinococcus multilocularis GPCR, family 2 0.0019 0.06 0.0532
Loa Loa (eye worm) hypothetical protein 0.0062 0.2801 0.4951
Schistosoma mansoni transient receptor potential channel 0.0078 0.3562 0.3516
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0178 0.0108
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.3562 0.3516
Schistosoma mansoni hypothetical protein 0.0049 0.2126 0.207
Brugia malayi Latrophilin receptor protein 2 0.0019 0.06 0.106
Schistosoma mansoni transient receptor potential channel 4 0.0117 0.5572 0.554
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.06 0.0532
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.3562 0.3516
Echinococcus multilocularis TRP (transient receptor potential) channel 0.0044 0.1843 0.1784
Brugia malayi Transient-receptor-potential like protein 0.0044 0.1843 0.3258
Schistosoma mansoni transient receptor potential channel 0.0078 0.3562 0.3516
Schistosoma mansoni transient receptor potential channel 0.0117 0.5572 0.554
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2684 0.4745
Echinococcus multilocularis short transient receptor potential channel 6 0.0078 0.3562 0.3516
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.06 0.0532
Echinococcus granulosus short transient receptor potential channel 6 0.0078 0.3562 0.3516
Loa Loa (eye worm) hypothetical protein 0.0051 0.2219 0.3923
Loa Loa (eye worm) hypothetical protein 0.0044 0.1843 0.3258
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0178 0.0108
Trichomonas vaginalis conserved hypothetical protein 0.0051 0.2219 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.06 0.0532
Schistosoma mansoni cpg binding protein 0.0037 0.1492 0.1431
Echinococcus granulosus TRP transient receptor potential channel 0.0044 0.1843 0.1784
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1719 0.3039
Echinococcus multilocularis expressed conserved protein 0.0112 0.5292 0.5258
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.3361 0.3313
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.5657 0.5626
Schistosoma mansoni hypothetical protein 0.0041 0.1719 0.166
Loa Loa (eye worm) hypothetical protein 0.0041 0.1719 0.3039
Loa Loa (eye worm) hypothetical protein 0.0117 0.5572 0.985
Echinococcus granulosus transient receptor potential ion channel A 0.0113 0.5374 0.5341
Echinococcus granulosus expressed conserved protein 0.0112 0.5292 0.5258
Loa Loa (eye worm) hypothetical protein 0.006 0.2684 0.4745
Echinococcus multilocularis cpg binding protein 0.0037 0.1492 0.1431
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.5657 0.5626
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.8241 0.8229
Schistosoma mansoni hypothetical protein 0.0019 0.06 0.0532
Loa Loa (eye worm) hypothetical protein 0.0119 0.5657 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.06 0.106
Schistosoma mansoni hypothetical protein 0.0019 0.06 0.0532
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.1392 0.246
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2684 0.4745
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.575 0.572
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0051 0.2219 0.3923
Loa Loa (eye worm) hypothetical protein 0.0074 0.3364 0.5946
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0178 0.0315
Schistosoma mansoni hypothetical protein 0.0049 0.2126 0.207
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.5657 0.5
Schistosoma mansoni hypothetical protein 0.0049 0.2126 0.207
Schistosoma mansoni patched 1 0.0051 0.2219 0.2163
Schistosoma mansoni hypothetical protein 0.0019 0.06 0.0532
Echinococcus multilocularis protein patched 0.0051 0.2219 0.2163

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) 4.216 uM PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256] ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 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
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 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) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 28.1838 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) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 56.2341 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) 112.2018 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
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.