Detailed information for compound 1266843

Basic information

Technical information
  • TDR Targets ID: 1266843
  • Name: 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(isoqu inolin-5-ylmethyl)-N-methyl-1,2-oxazole-3-car boxamide
  • MW: 425.84 | Formula: C22H17ClFN3O3
  • H donors: 0 H acceptors: 3 LogP: 4.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)Cl)OCc1onc(c1)C(=O)N(Cc1cccc2c1ccnc2)C
  • InChi: 1S/C22H17ClFN3O3/c1-27(12-15-4-2-3-14-11-25-8-7-18(14)15)22(28)20-10-17(30-26-20)13-29-21-6-5-16(24)9-19(21)23/h2-11H,12-13H2,1H3
  • InChiKey: ARDJGLLFNNEBDU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(2-chloro-4-fluoro-phenoxy)methyl]-N-(5-isoquinolylmethyl)-N-methyl-isoxazole-3-carboxamide
  • 5-[(2-chloro-4-fluorophenoxy)methyl]-N-(5-isoquinolylmethyl)-N-methyl-3-isoxazolecarboxamide
  • 5-[(2-chloro-4-fluoro-phenoxy)methyl]-N-(isoquinolin-5-ylmethyl)-N-methyl-1,2-oxazole-3-carboxamide

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
Mus musculus RAR-related orphan receptor gamma 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
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0038 0.0291 0.0291
Loa Loa (eye worm) hypothetical protein 0.0038 0.0291 0.0173
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0397 0.0135
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0397 0.0135
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0151 0.18 0.17
Brugia malayi hypothetical protein 0.0151 0.18 0.18
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0397 0.0135
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0446 0.5758 0.5706
Echinococcus multilocularis adenosylhomocysteinase 0.0763 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0763 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0151 0.18 0.034
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0317 0.4026 0.2962
Mycobacterium leprae putative S-adenosyl-L-homocysteine hydrolase SahH 0.0763 1 1
Echinococcus granulosus thymidylate synthase 0.0317 0.4026 0.3863
Loa Loa (eye worm) dihydrofolate reductase 0.0129 0.1512 0.1408
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0397 0.028
Schistosoma mansoni hypothetical protein 0.0082 0.0883 0.0634
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0038 0.0291 0.0026
Mycobacterium ulcerans thymidylate synthase 0.0317 0.4026 0.2962
Echinococcus granulosus geminin 0.0171 0.2065 0.1848
Schistosoma mansoni hypothetical protein 0.0038 0.0291 0.0026
Schistosoma mansoni adenosylhomocysteinase 0.0472 0.6105 0.5998
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0397 0.0397
Brugia malayi hypothetical protein 0.0025 0.012 0.012
Chlamydia trachomatis dihydrofolate reductase 0.0129 0.1512 0.5
Echinococcus multilocularis geminin 0.0171 0.2065 0.1848
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0038 0.0291 0.0026
Echinococcus multilocularis thymidylate synthase 0.0317 0.4026 0.3863
Toxoplasma gondii S-Adenosyl homocysteine hydrolase 0.0763 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0038 0.0291 0.0173
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.139 0.1285
Schistosoma mansoni adenosylhomocysteinase 0.0472 0.6105 0.5998
Loa Loa (eye worm) hypothetical protein 0.012 0.1393 0.1289
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0317 0.4026 0.2962
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0446 0.5758 0.5706
Brugia malayi MH2 domain containing protein 0.012 0.139 0.139
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0446 0.5758 0.5706
Schistosoma mansoni adenosylhomocysteinase 0.0472 0.6105 0.5998
Brugia malayi Latrophilin receptor protein 2 0.0038 0.0291 0.0291
Toxoplasma gondii adenosylhomocysteinase, putative 0.0763 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0446 0.5758 0.5706
Echinococcus granulosus adenosylhomocysteinase 0.0763 1 1
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0763 1 1
Entamoeba histolytica adenosylhomocysteinase, putative 0.0763 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.012 0.1393 0.1393
Brugia malayi hypothetical protein 0.0036 0.0266 0.0266
Loa Loa (eye worm) adenosylhomocysteinase 0.0763 1 1
Echinococcus multilocularis GPCR, family 2 0.0038 0.0291 0.0026
Brugia malayi dihydrofolate reductase family protein 0.0129 0.1512 0.1512
Echinococcus multilocularis dihydrofolate reductase 0.0129 0.1512 0.128
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.139 0.1285
Brugia malayi Dihydrofolate reductase 0.0129 0.1512 0.1512
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0397 0.0135
Plasmodium falciparum adenosylhomocysteinase 0.0763 1 1
Mycobacterium tuberculosis Probable adenosylhomocysteinase SahH (S-adenosyl-L-homocysteine hydrolase) (adohcyase) 0.0763 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0317 0.4026 0.3863
Schistosoma mansoni hypothetical protein 0.0038 0.0291 0.0026
Trypanosoma brucei S-adenosylhomocysteine hydrolase, putative 0.0763 1 1
Mycobacterium ulcerans S-adenosyl-L-homocysteine hydrolase 0.0763 1 1
Loa Loa (eye worm) thymidylate synthase 0.0317 0.4026 0.3953
Schistosoma mansoni hypothetical protein 0.0171 0.2065 0.1848
Schistosoma mansoni adenosylhomocysteinase 0.0763 1 1
Onchocerca volvulus 0.0317 0.4026 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0446 0.5758 0.5706
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0038 0.0291 0.0026
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0446 0.5758 0.5706
Schistosoma mansoni dihydrofolate reductase 0.0129 0.1512 0.128
Brugia malayi Calcitonin receptor-like protein seb-1 0.012 0.1393 0.1393
Echinococcus granulosus GPCR family 2 0.0038 0.0291 0.0026
Brugia malayi latrophilin 2 splice variant baaae 0.0082 0.0883 0.0883
Schistosoma mansoni hypothetical protein 0.0038 0.0291 0.0026
Brugia malayi thymidylate synthase 0.0317 0.4026 0.4026
Echinococcus granulosus dihydrofolate reductase 0.0129 0.1512 0.128
Schistosoma mansoni adenosylhomocysteinase 0.0472 0.6105 0.5998
Schistosoma mansoni hypothetical protein 0.0038 0.0291 0.0026
Schistosoma mansoni hypothetical protein 0.0171 0.2065 0.1848
Trypanosoma cruzi S-adenosylhomocysteine hydrolase, putative 0.0763 1 1
Leishmania major S-adenosylhomocysteine hydrolase 0.0763 1 1
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0239 0.2989 0.1449
Loa Loa (eye worm) hypothetical protein 0.0082 0.0883 0.0772
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0397 0.0135
Loa Loa (eye worm) pigment dispersing factor receptor c 0.012 0.1393 0.1289
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0397 0.0135
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0038 0.0291 0.0026
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0397 0.0135
Trichomonas vaginalis adenosylhomocysteinase, putative 0.0763 1 1
Plasmodium vivax adenosylhomocysteinase(S-adenosyl-L-homocystein e hydrolase), putative 0.0763 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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) 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) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 35.4813 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) 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
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
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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