Detailed information for compound 1886111

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.59 | Formula: C29H33N3O4
  • H donors: 2 H acceptors: 4 LogP: 6 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CCCCC/C(=N\Nc1nc2ccccc2c2c1cccc2)/C1=C(O)CC(CC1=O)(C)C
  • InChi: 1S/C29H33N3O4/c1-29(2)17-24(33)27(25(34)18-29)23(15-5-4-6-16-26(35)36-3)31-32-28-21-13-8-7-11-19(21)20-12-9-10-14-22(20)30-28/h7-14,33H,4-6,15-18H2,1-3H3,(H,30,32)/b31-23+
  • InChiKey: OFWSHPKAFHRURU-UQRQXUALSA-N  


Substructure search Similarity search

Network

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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 microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.116 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.015 0.0045
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0106 0.0126
Loa Loa (eye worm) hypothetical protein 0.0665 0.5567 0.5519
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0106 0.0126
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0665 0.5567 0.5519
Brugia malayi LBP / BPI / CETP family, N-terminal domain containing protein 0.116 1 1
Loa Loa (eye worm) hypothetical protein 0.0665 0.5567 0.5519
Loa Loa (eye worm) hypothetical protein 0.0495 0.4044 0.3981
Onchocerca volvulus 0.0665 0.5567 0.2556
Loa Loa (eye worm) hypothetical protein 0.0665 0.5567 0.5519
Brugia malayi hypothetical protein 0.0495 0.4044 0.4044
Echinococcus granulosus microtubule associated protein 2 0.0833 0.7074 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.7074 0.8441
Brugia malayi LBP/BPI 0.0495 0.4044 0.4044
Onchocerca volvulus 0.116 1 1
Brugia malayi hypothetical protein 0.0665 0.5567 0.5567
Loa Loa (eye worm) hypothetical protein 0.0495 0.4044 0.3981
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0665 0.5567 0.5567
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.015 0.015
Onchocerca volvulus 0.116 1 1
Onchocerca volvulus 0.116 1 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0665 0.5567 0.5567
Onchocerca volvulus 0.0665 0.5567 0.2556
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.116 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.015 0.0045
Loa Loa (eye worm) hypothetical protein 0.0665 0.5567 0.5519
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.7074 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0106 0.0149
Loa Loa (eye worm) hypothetical protein 0.0495 0.4044 0.3981
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0106 0.0149
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0106 0.0149
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0106 0.0149
Loa Loa (eye worm) hypothetical protein 0.0495 0.4044 0.3981
Trichomonas vaginalis conserved hypothetical protein 0.0495 0.4044 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0106 0.0149
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.0665 0.5567 0.5567
Loa Loa (eye worm) hypothetical protein 0.0665 0.5567 0.5519
Loa Loa (eye worm) hypothetical protein 0.116 1 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.116 1 1
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.116 1 1
Brugia malayi LBP / BPI / CETP family, C-terminal domain containing protein 0.116 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0106 0.0106
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.015 0.015
Onchocerca volvulus 0.116 1 1
Onchocerca volvulus 0.116 1 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.8381 1
Brugia malayi hypothetical protein 0.0665 0.5567 0.5567
Loa Loa (eye worm) LBP/BPI/CETP family domain-containing protein 0.0665 0.5567 0.5519

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 10.4179 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) 14.7157 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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 23.1093 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 of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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

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.

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