Detailed information for compound 1518307

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 536.705 | Formula: C31H44N4O4
  • H donors: 2 H acceptors: 3 LogP: 3.14 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCN(CCN1C(=O)C2C3(C1C(=O)NC1CCCCC1)C=CC(C2C(=O)Nc1ccc(cc1)C(C)C)O3)CC
  • InChi: 1S/C31H44N4O4/c1-5-34(6-2)18-19-35-27(29(37)33-22-10-8-7-9-11-22)31-17-16-24(39-31)25(26(31)30(35)38)28(36)32-23-14-12-21(13-15-23)20(3)4/h12-17,20,22,24-27H,5-11,18-19H2,1-4H3,(H,32,36)(H,33,37)
  • InChiKey: XWSRFSZMLJUCLK-UHFFFAOYSA-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 ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Brugia malayi Abnormal catecholamine distribution protein 1 0.0184 0.1722 0.1947
Loa Loa (eye worm) hypothetical protein 0.0329 0.3226 0.3648
Loa Loa (eye worm) hypothetical protein 0.0147 0.1337 0.1512
Schistosoma mansoni hypothetical protein 0.0019 0.0001 0.0001
Loa Loa (eye worm) serotonin transporter b 0.0868 0.8845 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0001 0.0001
Echinococcus multilocularis sodium and chloride dependent glycine 0.0147 0.1337 0.1337
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0147 0.1337 0.5
Schistosoma mansoni hypothetical protein 0.0041 0.0231 0.0261
Toxoplasma gondii hypothetical protein 0.0147 0.1337 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0429 0.0485
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0147 0.1337 0.1512
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0147 0.1337 0.1337
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0147 0.1337 0.1512
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0147 0.1337 0.1512
Entamoeba histolytica hypothetical protein, conserved 0.0329 0.3226 0.5
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0147 0.1337 0.1337
Onchocerca volvulus 0.0147 0.1337 0.1512
Echinococcus granulosus GPCR family 2 0.0019 0.0001 0.0001
Loa Loa (eye worm) hypothetical protein 0.0041 0.0231 0.0261
Loa Loa (eye worm) abnormal catecholamine distribution protein 1 0.0184 0.1722 0.1947
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0001 0.0001
Brugia malayi MH2 domain containing protein 0.0117 0.1019 0.1152
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0231 0.0261
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0147 0.1337 0.1512
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0001 0.0001
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0147 0.1337 0.1512
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0429 0.0485
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0147 0.1337 0.1512
Plasmodium vivax amine transporter, putative 0.0147 0.1337 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0868 0.8845 1
Echinococcus granulosus synaptic vesicular amine transporter 0.0184 0.1722 0.1947
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0001 0.0001
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.1019 0.1152
Loa Loa (eye worm) solute carrier family 6 member 4 0.0868 0.8845 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0147 0.1337 0.1512
Schistosoma mansoni sphingoid long chain base kinase 0.0329 0.3226 0.3648
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0429 0.0485
Loa Loa (eye worm) hypothetical protein 0.0868 0.8845 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0147 0.1337 0.1337
Schistosoma mansoni sodium-dependent amino acid transporter 0.0147 0.1337 0.1512
Plasmodium vivax hypothetical protein, conserved 0.0147 0.1337 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0147 0.1337 0.1512
Plasmodium falciparum amino acid transporter, putative 0.0147 0.1337 0.5
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0868 0.8845 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0147 0.1337 0.1512
Plasmodium falciparum transporter, putative 0.0147 0.1337 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0001 0.0001
Schistosoma mansoni sodium/chloride dependent transporter 0.0147 0.1337 0.1512
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0147 0.1337 0.1512
Echinococcus granulosus serotonin transporter 0.0868 0.8845 1
Mycobacterium tuberculosis Conserved protein 0.0329 0.3226 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0868 0.8845 1
Loa Loa (eye worm) norepinephrine transporter 0.0868 0.8845 1
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0147 0.1337 0.1512
Schistosoma mansoni hypothetical protein 0.0019 0.0001 0.0001
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0147 0.1337 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0147 0.1337 0.1512
Loa Loa (eye worm) hypothetical protein 0.0019 0.0001 0.0001
Echinococcus multilocularis synaptic vesicular amine transporter 0.0184 0.1722 0.1722
Brugia malayi hypothetical protein 0.0147 0.1337 0.1512
Echinococcus multilocularis sphingosine kinase 1 0.0329 0.3226 0.3226
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0147 0.1337 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0001 0.0001
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0147 0.1337 0.1512
Echinococcus granulosus sodium and chloride dependent glycine 0.0147 0.1337 0.1512
Echinococcus multilocularis sodium and chloride dependent glycine 0.0147 0.1337 0.1337
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0147 0.1337 0.1512
Loa Loa (eye worm) hypothetical protein 0.0147 0.1337 0.1512
Schistosoma mansoni sodium/chloride dependent transporter 0.0147 0.1337 0.1512
Loa Loa (eye worm) hypothetical protein 0.0147 0.1337 0.1512
Onchocerca volvulus 0.0147 0.1337 0.1512
Mycobacterium ulcerans hypothetical protein 0.0329 0.3226 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.1337 0.1512
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0001 0.0001
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0001 0.0001
Onchocerca volvulus 0.0147 0.1337 0.1512
Loa Loa (eye worm) hypothetical protein 0.0147 0.1337 0.1512
Loa Loa (eye worm) hypothetical protein 0.006 0.0429 0.0485
Toxoplasma gondii hypothetical protein 0.0147 0.1337 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0001 0.0001
Schistosoma mansoni sphingosine kinase A B 0.0329 0.3226 0.3648
Loa Loa (eye worm) hypothetical protein 0.0868 0.8845 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.1337 0.1512
Loa Loa (eye worm) hypothetical protein 0.0147 0.1337 0.1512
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0147 0.1337 0.1512
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0147 0.1337 0.1512
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.1019 0.1152
Loa Loa (eye worm) hypothetical protein 0.0868 0.8845 1
Onchocerca volvulus 0.0868 0.8845 1
Schistosoma mansoni vesicular amine transporter 0.0184 0.1722 0.1947
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0147 0.1337 0.1512
Echinococcus granulosus sodium and chloride dependent glycine 0.0147 0.1337 0.1512
Echinococcus granulosus sphingosine kinase 1 0.0329 0.3226 0.3648
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0147 0.1337 0.1512
Echinococcus multilocularis GPCR, family 2 0.0019 0.0001 0.0001
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0147 0.1337 0.5
Echinococcus multilocularis serotonin transporter 0.0868 0.8845 0.8845
Treponema pallidum sodium- and chloride- dependent transporter 0.0868 0.8845 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.99 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) 18.526 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 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

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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