Detailed information for compound 1430647

Basic information

Technical information
  • TDR Targets ID: 1430647
  • Name: MLS001018880
  • MW: 444.504 | Formula: C21H24N4O5S
  • H donors: 1 H acceptors: 5 LogP: 3 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OCC(=O)c1c(N)n(CC(C)C)c(=O)n(c1=O)C)CCc1nc2c(s1)cccc2
  • InChi: 1S/C21H24N4O5S/c1-12(2)10-25-19(22)18(20(28)24(3)21(25)29)14(26)11-30-17(27)9-8-16-23-13-6-4-5-7-15(13)31-16/h4-7,12H,8-11,22H2,1-3H3
  • InChiKey: RTKFGJGDGNKVCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • SMR000385369
  • T5264439

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
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
Loa Loa (eye worm) glutamate receptor 0.0791 0.7858 0.7858
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0717 0.6987 0.8891
Schistosoma mansoni metabotropic glutamate receptor 0.0663 0.6354 0.6929
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0974 1 1
Onchocerca volvulus Poor gastrulation protein homolog 0.0128 0.0094 0.5
Schistosoma mansoni metabotropic glutamate receptor 0.0386 0.3108 0.3335
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0203 0.0966 0.0966
Loa Loa (eye worm) hypothetical protein 0.0203 0.0966 0.0966
Echinococcus granulosus metabotropic glutamate receptor 2 0.0663 0.6354 0.6319
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0203 0.0966 0.0966
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0128 0.0094 0.012
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0663 0.6354 0.6319
Schistosoma mansoni amine GPCR 0.018 0.0701 0.0671
Brugia malayi Metabotropic glutamate receptor precursor. 0.0791 0.7858 1
Loa Loa (eye worm) hypothetical protein 0.0128 0.0094 0.0094
Brugia malayi Receptor family ligand binding region containing protein 0.0203 0.0966 0.1229
Brugia malayi metabotropic glutamate receptor type 2 0.0386 0.3108 0.3955
Loa Loa (eye worm) hypothetical protein 0.0974 1 1
Loa Loa (eye worm) glutamate receptor 0.0311 0.2236 0.2236
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0128 0.0094 0.5
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.09 0.9129 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.3548 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 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 Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ] 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) 89.1251 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

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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