Detailed information for compound 1381489

Basic information

Technical information
  • TDR Targets ID: 1381489
  • Name: 2-(4-chloro-3,5-dimethylphenoxy)-1-pyrrolidin -1-ylethanone
  • MW: 267.751 | Formula: C14H18ClNO2
  • H donors: 0 H acceptors: 1 LogP: 3.27 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCC1)COc1cc(C)c(c(c1)C)Cl
  • InChi: 1S/C14H18ClNO2/c1-10-7-12(8-11(2)14(10)15)18-9-13(17)16-5-3-4-6-16/h7-8H,3-6,9H2,1-2H3
  • InChiKey: HGSAUDKDAPIOMC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4-Chloro-3,5-dimethyl-phenoxy)-1-pyrrolidin-1-yl-ethanone
  • 2-(4-chloro-3,5-dimethylphenoxy)-1-1-pyrrolidinylethanone
  • BAS 01927499
  • ZINC00318865
  • AG-690/15436835
  • MLS000061474
  • SMR000070653
  • Oprea1_274243
  • Oprea1_083059
  • 1-[(4-chloro-3,5-dimethylphenoxy)acetyl]pyrrolidine
  • STK179410

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens isocitrate dehydrogenase 1 (NADP+), soluble Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum hypothetical protein Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma cruzi isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Toxoplasma gondii isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium knowlesi isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania infantum isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Theileria parva isocitrate dehydrogenase (NADP+), putative Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K00031 isocitrate dehydrogenase [EC1.1.1.42], putative Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi Isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Leishmania donovani isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans C terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania mexicana isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Candida albicans N terminus of cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Babesia bovis isocitrate dehydrogenase, NADP-dependent family protein Get druggable targets OG5_127057 All targets in OG5_127057
Neospora caninum Isocitrate dehydrogenase-like protein, related Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Plasmodium berghei isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Trypanosoma brucei isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Trypanosoma brucei gambiense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Candida albicans Mitochondrial NADP-specific isocitrate dehydrogenase Get druggable targets OG5_127057 All targets in OG5_127057
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent Get druggable targets OG5_127057 All targets in OG5_127057
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans cytosolic NADP-specific isocitrate dehydrogenase. Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma congolense isocitrate dehydrogenase, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium yoelii isocitrate dehydrogenase, NADP-dependent, putative Get druggable targets OG5_127057 All targets in OG5_127057
Trypanosoma brucei gambiense isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative Get druggable targets OG5_127057 All targets in OG5_127057
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative Get druggable targets OG5_127057 All targets in OG5_127057
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0019 0.0023 0.0006
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.0657 0.3205
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.4589
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1374 0.6822
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0023 0.0006
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0019 0.0023 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.0657 0.3033
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0079 0.0291
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1374 0.6822
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0241 0.0253
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0657 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0848 0.0952
Loa Loa (eye worm) hypothetical protein 0.0041 0.0848 0.0952
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0327 0.1541
Brugia malayi Bromodomain containing protein 0.0091 0.2694 0.3079
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1559 0.1772
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0019 0.0023 0.0104
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0023 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0327 0.151
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0023 0.0006
Loa Loa (eye worm) hypothetical protein 0.0052 0.1234 0.1397
Schistosoma mansoni hypothetical protein 0.0019 0.0021 0.0099
Brugia malayi PHD-finger family protein 0.003 0.0434 0.0475
Brugia malayi Isocitrate dehydrogenase 0.0019 0.0023 0.0001
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0019 0.0023 0.0006
Schistosoma mansoni hypothetical protein 0.0019 0.0021 0.0099
Loa Loa (eye worm) hypothetical protein 0.0046 0.1041 0.1175
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2004 1
Echinococcus granulosus zinc finger protein 0.0024 0.0193 0.0866
Echinococcus multilocularis isocitrate dehydrogenase 0.0019 0.0023 0.0006
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0079 0.0291
Schistosoma mansoni hypothetical protein 0.0019 0.0021 0.0099
Brugia malayi Bromodomain containing protein 0.0046 0.1038 0.1171
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0327 0.1541
Loa Loa (eye worm) hypothetical protein 0.006 0.1559 0.1772
Schistosoma mansoni hypothetical protein 0.0041 0.0848 0.3914
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0607 0.2955
Loa Loa (eye worm) hypothetical protein 0.0085 0.2501 0.2857
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1374 0.6345
Brugia malayi Pre-SET motif family protein 0.0036 0.0657 0.0732
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1374 0.6345
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1374 0.1558
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.0366
Loa Loa (eye worm) isocitrate dehydrogenase 0.0019 0.0023 0.0001
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0019 0.0023 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0657 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1559 0.1772
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8702 1
Brugia malayi isocitrate dehydrogenase 0.0019 0.0023 0.0001
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0019 0.0023 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0019 0.0023 0.0006
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.0657 0.3033
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1374 0.1558
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.6587
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0057 0.1426 0.6587
Schistosoma mansoni hypothetical protein 0.0019 0.0021 0.0099
Brugia malayi Pre-SET motif family protein 0.0251 0.8702 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.1426 0.1618
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0107 0.0098
Echinococcus multilocularis zinc finger protein 0.0024 0.0193 0.0866
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0019 0.0023 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.2165 1
Schistosoma mansoni zinc finger protein 0.0024 0.0193 0.0891
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0079 0.0366
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1374 0.6822
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1374 0.6822
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1559 0.1772
Loa Loa (eye worm) hypothetical protein 0.0049 0.1148 0.1298
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0023 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2004 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1374 0.6345
Echinococcus granulosus histone lysine methyltransferase setb 0.0057 0.1426 0.7087
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0931 0.4589
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0019 0.0023 1
Schistosoma mansoni hypothetical protein 0.0025 0.0241 0.1112
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0057 0.1426 0.7087

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.2589 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 1.4125 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 1.8356 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 (functional) 1.8526 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 Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 11.2202 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 112.2018 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
Saccharomyces cerevisiae 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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