Detailed information for compound 1433072

Basic information

Technical information
  • TDR Targets ID: 1433072
  • Name: [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-iso quinolin-2-yl]-[5-[(2-chloro-4-fluorophenoxy) methyl]-1,2-oxazol-3-yl]methanone
  • MW: 392.852 | Formula: C20H22ClFN2O3
  • H donors: 0 H acceptors: 2 LogP: 4.79 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N1CC[C@H]2[C@H](C1)CCCC2
  • InChi: 1S/C20H22ClFN2O3/c21-17-9-15(22)5-6-19(17)26-12-16-10-18(23-27-16)20(25)24-8-7-13-3-1-2-4-14(13)11-24/h5-6,9-10,13-14H,1-4,7-8,11-12H2/t13-,14-/m0/s1
  • InChiKey: OKPNHEPIDTZSIA-KBPBESRZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2-chloro-4-fluoro-phenoxy)methyl]isoxazol-3-yl]methanone
  • [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2-chloro-4-fluorophenoxy)methyl]-3-isoxazolyl]methanone
  • [(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[5-[(2-chloro-4-fluoro-phenoxy)methyl]-1,2-oxazol-3-yl]methanone

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
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0046 0.0169 0.0573
Echinococcus multilocularis SWI:SNF matrix associated 0.013 0.2955 0.2833
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.013 0.2955 0.5
Leishmania major hypothetical protein, conserved 0.0046 0.0169 0.5
Leishmania major hypothetical protein, conserved 0.0046 0.0169 0.5
Chlamydia trachomatis SWIB complex protein 0.013 0.2955 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.013 0.2955 0.2833
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.013 0.2955 1
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0169 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.013 0.2955 0.2833
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0046 0.0169 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0295 0.0999
Echinococcus multilocularis SWI:SNF matrix associated 0.013 0.2955 0.2833
Echinococcus multilocularis tumor protein p63 0.0342 1 1
Schistosoma mansoni cellular tumor antigen P53 0.005 0.0295 0.0999
Loa Loa (eye worm) hypothetical protein 0.0046 0.0169 0.0573
Trypanosoma cruzi WLM domain containing protein, putative 0.0046 0.0169 0.5
Leishmania major hypothetical protein, conserved 0.0046 0.0169 0.5
Trypanosoma cruzi WLM domain containing protein, putative 0.0046 0.0169 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0046 0.0169 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0634 0.2144
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.013 0.2955 1
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0046 0.0169 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0169 0.0573
Schistosoma mansoni fusion 0.0046 0.0169 0.0573
Onchocerca volvulus 0.005 0.0295 0.0453
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0046 0.0169 0.0573
Leishmania major hypothetical protein, conserved 0.0046 0.0169 0.5
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0046 0.0169 0.0573
Schistosoma mansoni hypothetical protein 0.0046 0.0169 0.0573
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0634 0.2144
Brugia malayi brahma associated protein 60 kDa 0.013 0.2955 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0046 0.0169 0.5
Loa Loa (eye worm) brahma associated protein 0.013 0.2955 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0169 0.0573
Schistosoma mansoni zinc finger protein 0.0046 0.0169 0.0573
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0046 0.0169 0.5
Trichomonas vaginalis conserved hypothetical protein 0.013 0.2955 0.5
Schistosoma mansoni RNA binding protein 0.0046 0.0169 0.0573
Schistosoma mansoni TRABID protein (C64 family) 0.0046 0.0169 0.0573
Leishmania major hypothetical protein, conserved 0.0046 0.0169 0.5
Schistosoma mansoni hypothetical protein 0.013 0.2955 1
Onchocerca volvulus 0.013 0.2955 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.013 0.2955 1
Schistosoma mansoni brg-1 associated factor 0.013 0.2955 1
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0169 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.013 0.2955 0.2833
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0169 0.5
Schistosoma mansoni hypothetical protein 0.013 0.2955 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.013 0.2955 1
Brugia malayi brahma associated protein 60 kDa 0.013 0.2955 1
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0046 0.0169 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0046 0.0169 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0169 0.0573
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0634 0.2144
Schistosoma mansoni hypothetical protein 0.013 0.2955 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0634 0.2144
Plasmodium vivax hypothetical protein, conserved 0.013 0.2955 0.5
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.013 0.2955 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0046 0.0169 0.5
Echinococcus granulosus Upstream activation factor subunit UAF30 0.013 0.2955 0.2833
Chlamydia trachomatis DNA topoisomerase I 0.013 0.2955 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0046 0.0169 0.5
Brugia malayi YY1-associated factor 2 0.0046 0.0169 0.0573
Loa Loa (eye worm) hypothetical protein 0.0046 0.0169 0.0573
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0046 0.0169 0.0573
Brugia malayi SWIB/MDM2 domain containing protein 0.013 0.2955 1

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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 29.0929 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) 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 (binding) = 56.2341 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) 79.4328 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
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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