Detailed information for compound 1279239

Basic information

Technical information
  • TDR Targets ID: 1279239
  • Name: 5'-chloro-1'-(phenylmethyl)spiro[1,3-dioxolan e-2,3'-indole]-2'-one
  • MW: 315.751 | Formula: C17H14ClNO3
  • H donors: 0 H acceptors: 1 LogP: 2.61 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc2c(c1)C1(OCCO1)C(=O)N2Cc1ccccc1
  • InChi: 1S/C17H14ClNO3/c18-13-6-7-15-14(10-13)17(21-8-9-22-17)16(20)19(15)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2
  • InChiKey: BICAWSSFSOALAQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5'-chloro-1'-(phenylmethyl)spiro[1,3-dioxolane-2,3'-indoline]-2'-one
  • 5'-chloro-1'-(phenylmethyl)-2'-spiro[1,3-dioxolane-2,3'-indoline]one
  • 1'-(benzyl)-5'-chloro-spiro[1,3-dioxolane-2,3'-indoline]-2'-one
  • STK246421
  • 1'-benzyl-5'-chlorospiro[1,3-dioxolane-2,3'-indol]-2'(1'H)-one
  • MLS001163062
  • SMR000499383
  • ZINC08047141

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni bromodomain containing 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
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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
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) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
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 guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1405 1
Schistosoma mansoni zinc finger protein 0.0018 0.0488 0.1868
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.2455 1
Schistosoma mansoni hypothetical protein 0.0019 0.0509 0.1948
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1405 1
Entamoeba histolytica recQ family helicase, putative 0.0012 0.0268 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0725 0.2772
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.1405 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.132 0.203
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0593 0.0912
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0725 0.1114
Brugia malayi PHD-finger family protein 0.003 0.0914 0.1183
Loa Loa (eye worm) hypothetical protein 0.0043 0.1405 0.2161
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0021 0.0566 0.1754
Loa Loa (eye worm) RecQ helicase 0.0023 0.0667 0.1026
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0509 0.1506
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.132 0.1823
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.1405 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1405 0.2161
Schistosoma mansoni hypothetical protein 0.0019 0.0509 0.1948
Echinococcus granulosus GPCR family 2 0.0019 0.0509 0.1506
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0016 0.0383 0.1762
Echinococcus granulosus histone lysine methyltransferase setb 0.0021 0.0566 0.1754
Mycobacterium ulcerans hypothetical protein 0.0043 0.1405 0.5
Loa Loa (eye worm) hypothetical protein 0.0118 0.4122 0.6338
Loa Loa (eye worm) hypothetical protein 0.0043 0.1405 0.2161
Loa Loa (eye worm) hypothetical protein 0.006 0.2019 0.3104
Loa Loa (eye worm) hypothetical protein 0.001 0.0164 0.0252
Brugia malayi Bloom's syndrome protein homolog 0.0023 0.0667 0.0793
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.1405 0.2161
Trypanosoma cruzi ISWI complex protein 0.0018 0.0488 0.1935
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.1405 0.5418
Schistosoma mansoni hypothetical protein 0.0018 0.0488 0.1868
Loa Loa (eye worm) beta-lactamase 0.0043 0.1405 0.2161
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0509 0.1506
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0566 0.2165
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0509 0.0783
Loa Loa (eye worm) ATP-dependent DNA helicase 0.001 0.0164 0.0252
Onchocerca volvulus 0.0182 0.6504 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0.1405 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.1405 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1837 0.7027
Brugia malayi beta-lactamase family protein 0.0043 0.1405 0.1958
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.1405 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0509 0.0544
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1405 1
Leishmania major hypothetical protein, conserved 0.0018 0.0488 0.1935
Schistosoma mansoni DNA helicase recq1 0.001 0.0164 0.0628
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1837 0.7301
Echinococcus multilocularis GPCR, family 2 0.0019 0.0509 0.1506
Echinococcus multilocularis bloom syndrome protein 0.0023 0.0667 0.2196
Schistosoma mansoni blooms syndrome DNA helicase 0.0018 0.0487 0.1863
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0566 0.2165
Trichomonas vaginalis esterase, putative 0.0043 0.1405 1
Schistosoma mansoni hypothetical protein 0.0041 0.132 0.5051
Trypanosoma cruzi ISWI complex protein 0.0018 0.0488 0.1935
Echinococcus granulosus methyl CpG binding domain protein 2 0.0021 0.0566 0.1754
Loa Loa (eye worm) hypothetical protein 0.0043 0.1405 0.2161
Loa Loa (eye worm) hypothetical protein 0.0019 0.0509 0.0783
Schistosoma mansoni hypothetical protein 0.0019 0.0509 0.1948
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1837 0.7301
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1837 0.7027
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1405 1
Trichomonas vaginalis DNA helicase recq1, putative 0.0023 0.0667 0.3508
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0021 0.0563 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.151 0.2322
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.1405 0.1958
Loa Loa (eye worm) hypothetical protein 0.0052 0.17 0.2613
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2019 0.2925
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.1405 1
Schistosoma mansoni zinc finger protein 0.0024 0.0678 0.2593
Schistosoma mansoni bromodomain containing protein 0.0076 0.2614 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1837 0.2638
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0509 0.0544
Plasmodium vivax hypothetical protein, conserved 0.0043 0.1405 1
Brugia malayi hypothetical protein 0.0182 0.6504 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1837 0.2824
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1405 0.5377
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.1405 1
Echinococcus granulosus zinc finger protein 0.0024 0.0678 0.2242
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0566 0.2165
Loa Loa (eye worm) hypothetical protein 0.0085 0.2943 0.4525
Mycobacterium leprae Probable lipase LipE 0.0043 0.1405 0.5
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0566 0.2165
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0509 0.1506
Mycobacterium ulcerans beta-lactamase 0.0043 0.1405 0.5
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0164 0.0000000012974
Loa Loa (eye worm) hypothetical protein 0.0021 0.0566 0.087
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1837 0.7301
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1837 0.7301
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2019 0.3104
Brugia malayi beta-lactamase family protein 0.0043 0.1405 0.1958
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0809 0.2815
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0509 0.1506
Schistosoma mansoni hypothetical protein 0.0019 0.0509 0.1948
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.1405 0.5377
Mycobacterium ulcerans lipase LipD 0.0043 0.1405 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.6504 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.2455 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0678 0.2242
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0809 0.3096
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0809 0.2815
Trypanosoma brucei ISWI complex protein 0.0018 0.0488 0.1935
Loa Loa (eye worm) hypothetical protein 0.0043 0.1405 0.2161
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1402 0.5404
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2019 0.2925
Brugia malayi Bromodomain containing protein 0.0091 0.3133 0.4682
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1402 0.5404
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1837 0.7027
Loa Loa (eye worm) hypothetical protein 0.0049 0.1615 0.2483
Trichomonas vaginalis DNA helicase recq, putative 0.0023 0.0667 0.3508
Brugia malayi Bromodomain containing protein 0.0046 0.1507 0.2118
Echinococcus multilocularis methyl CpG binding domain protein 2 0.0021 0.0566 0.1754
Echinococcus granulosus bloom syndrome protein 0.0023 0.0667 0.2196
Leishmania major hypothetical protein, conserved 0.0043 0.1405 1
Toxoplasma gondii ABC1 family protein 0.0043 0.1405 1
Brugia malayi beta-lactamase 0.0043 0.1405 0.1958
Schistosoma mansoni DNA helicase recq5 0.001 0.0164 0.0628
Loa Loa (eye worm) hypothetical protein 0.0043 0.1405 0.2161
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.1405 0.5418
Giardia lamblia Sgs1 DNA helicase, putative 0.001 0.0164 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0329 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) 5.6234 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 10 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 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) 16.5113 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) 17.7828 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] 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 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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