Detailed information for compound 1215380

Basic information

Technical information
  • TDR Targets ID: 1215380
  • Name: 4-(4-chlorophenoxy)-5-morpholin-4-ylphthaloni trile
  • MW: 339.776 | Formula: C18H14ClN3O2
  • H donors: 0 H acceptors: 2 LogP: 3.27 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc(Oc2ccc(cc2)Cl)c(cc1C#N)N1CCOCC1
  • InChi: 1S/C18H14ClN3O2/c19-15-1-3-16(4-2-15)24-18-10-14(12-21)13(11-20)9-17(18)22-5-7-23-8-6-22/h1-4,9-10H,5-8H2
  • InChiKey: XWGOFQFDYYQRKC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(4-chlorophenoxy)-5-morpholino-phthalonitrile
  • 4-(4-chlorophenoxy)-5-morpholinophthalonitrile
  • 4-(4-chlorophenoxy)-5-morpholin-4-yl-phthalonitrile
  • ZINC00128621
  • EU-0085996
  • 4-(4-chlorophenoxy)-5-(4-morpholinyl)phthalonitrile
  • MLS000548600
  • SMR000114143
  • Oprea1_280624
  • A2408/0102031
  • Benzene-1,2-carbodinitrile, 4-(4-chlorophenoxy-5-(4-morpholino)-
  • AG-205/14740133

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens fatty acid synthase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) TAR-binding protein 0.0076 1 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3096 0.5834
Brugia malayi Cytochrome P450 family protein 0.0016 0.0955 0.0955
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0955 0.0294
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.1837 0.3461
Onchocerca volvulus 0.0052 0.6406 0.9285
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.3373 0.6357
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.1808 0.3708
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.5306 1
Leishmania major cytochrome p450-like protein 0.0016 0.0955 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.3373 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.3096 0.5834
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.2802 0.2276
Loa Loa (eye worm) hypothetical protein 0.0051 0.6135 0.5852
Mycobacterium ulcerans thioesterase 0.0025 0.2351 0.443
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 1 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3096 0.5834
Brugia malayi AMP-binding enzyme family protein 0.0028 0.2802 0.2802
Trypanosoma brucei cytochrome P450, putative 0.0016 0.0955 0.5
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.3373 0.6337
Schistosoma mansoni tar DNA-binding protein 0.0076 1 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.3373 0.6357
Echinococcus multilocularis tar DNA binding protein 0.0076 1 0.5
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.5306 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.2473 0.2473
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.1582 0.2981
Loa Loa (eye worm) hypothetical protein 0.0017 0.113 0.0482
Mycobacterium ulcerans thioesterase TesA 0.0025 0.2351 0.443
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.3096 0.5834
Loa Loa (eye worm) fatty acid synthase 0.003 0.3036 0.2527
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.3373 0.6357
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.7098 0.7098
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0955 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3096 0.5834
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.2351 0.4398
Mycobacterium ulcerans fatty acid synthase Fas 0.0009 0.003 0.0056
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0955 0.0294
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.6683 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0009 0.003 0.0056
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0016 0.0955 0.18
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.2222 0.4155
Brugia malayi RNA recognition motif domain containing protein 0.0076 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.1582 0.2981
Echinococcus granulosus tar DNA binding protein 0.0076 1 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.2351 0.443
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.2222 0.4188
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.3096 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.0433 0.0817
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.3373 0.6357
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0955 0.0294
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.3373 0.6337
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.3096 0.3096
Schistosoma mansoni tar DNA-binding protein 0.0076 1 0.5
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.2959 0.5576
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.5306 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.2473 0.1923
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.2281 0.4299
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.2802 0.528
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.3096 0.5834
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0955 0.5
Mycobacterium ulcerans polyketide synthase 0.0032 0.3373 0.6357
Schistosoma mansoni tar DNA-binding protein 0.0076 1 0.5
Brugia malayi TAR-binding protein 0.0076 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 1 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.1582 0.2941
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.3096 0.581
Mycobacterium ulcerans polyketide synthase 0.003 0.3096 0.5834
Brugia malayi Cytochrome P450 family protein 0.0016 0.0955 0.0955
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.1167 0.2199
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0162 0.0306
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.2959 0.5576
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.1525 0.2574
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.3373 0.6337
Schistosoma mansoni tar DNA-binding protein 0.0076 1 0.5
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.5306 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.3096 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.2222 0.4188
Loa Loa (eye worm) RNA binding protein 0.0076 1 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.3373 0.6357

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.35 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 4.83 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.6234 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) 12.5893 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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