Detailed information for compound 1313042

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.515 | Formula: C22H24N4O5S
  • H donors: 2 H acceptors: 5 LogP: 1.59 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCN(S(=O)(=O)c1ccc(cc1)/C(=C(/c1nc2c([nH]1)cccc2)\C#N)/O)CCOC
  • InChi: 1S/C22H24N4O5S/c1-30-13-11-26(12-14-31-2)32(28,29)17-9-7-16(8-10-17)21(27)18(15-23)22-24-19-5-3-4-6-20(19)25-22/h3-10,27H,11-14H2,1-2H3,(H,24,25)/b21-18-
  • InChiKey: ZVUUPOZRCHNUBT-UZYVYHOESA-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
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.7898 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.1426 0.1805
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.005 0.7898 1
Schistosoma mansoni hypothetical protein 0.0019 0.1426 0.1805
Brugia malayi Isocitrate dehydrogenase 0.005 0.7898 0.7898
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.7898 0.5
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.005 0.7898 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.7898 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.005 0.7898 1
Schistosoma mansoni hypothetical protein 0.0019 0.1426 0.1805
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.7898 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.6031 0.6031
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.005 0.7898 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.005 0.7898 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.1426 0.1426
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1426 0.1805
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.7898 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1426 0.1426
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.005 0.7898 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.1426 0.1805
Loa Loa (eye worm) isocitrate dehydrogenase 0.005 0.7898 0.7898
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.005 0.7898 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.1426 0.1426
Onchocerca volvulus 0.0012 0 0.5
Toxoplasma gondii isocitrate dehydrogenase 0.005 0.7898 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1426 0.1805
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.005 0.7898 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1426 0.1805
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.005 0.7898 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.005 0.7898 0.5
Echinococcus granulosus GPCR family 2 0.0019 0.1426 0.1805
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1426 0.1805
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.005 0.7898 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.1426 0.1805
Brugia malayi Latrophilin receptor protein 2 0.0019 0.1426 0.1426
Schistosoma mansoni hypothetical protein 0.0041 0.6031 0.7637
Loa Loa (eye worm) hypothetical protein 0.0041 0.6031 0.6031
Brugia malayi isocitrate dehydrogenase 0.005 0.7898 0.7898

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.0418 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) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 26.8545 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 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

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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