Detailed information for compound 1210413

Basic information

Technical information
  • TDR Targets ID: 1210413
  • Name: [1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
  • MW: 285.338 | Formula: C17H19NO3
  • H donors: 1 H acceptors: 2 LogP: 3.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCC1)OC(C(=O)c1c(C)[nH]c2c1cccc2)C
  • InChi: 1S/C17H19NO3/c1-10-15(13-8-3-4-9-14(13)18-10)16(19)11(2)21-17(20)12-6-5-7-12/h3-4,8-9,11-12,18H,5-7H2,1-2H3
  • InChiKey: VCWWTAVGJHULGU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [1-methyl-2-(2-methyl-1H-indol-3-yl)-2-oxo-ethyl] cyclobutanecarboxylate
  • cyclobutanecarboxylic acid [1-methyl-2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] ester
  • cyclobutanecarboxylic acid [2-keto-1-methyl-2-(2-methyl-1H-indol-3-yl)ethyl] ester
  • [1-(2-methyl-1H-indol-3-yl)-1-oxo-propan-2-yl] cyclobutanecarboxylate
  • T5409238

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor 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
Loa Loa (eye worm) hypothetical protein 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 hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative 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) 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 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
Brugia malayi Bromodomain containing protein 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
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
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 latrophilin 2 splice variant baaae 0.0068 0.3876 0.326
Loa Loa (eye worm) hypothetical protein 0.0031 0.1013 0.086
Echinococcus granulosus tar DNA binding protein 0.0126 0.8468 0.8442
Brugia malayi Bromodomain containing protein 0.0046 0.2186 0.1401
Echinococcus multilocularis muscleblind protein 0.0146 1 1
Schistosoma mansoni tar DNA-binding protein 0.0126 0.8468 1
Brugia malayi Bromodomain containing protein 0.0091 0.5675 0.524
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.6343 0.5975
Brugia malayi Latrophilin receptor protein 2 0.0031 0.1013 0.0109
Echinococcus granulosus zinc finger protein 0.0024 0.0407 0.0244
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0167 0.0197
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.422 0.4122
Echinococcus granulosus GPCR family 2 0.0031 0.1013 0.086
Loa Loa (eye worm) hypothetical protein 0.0099 0.6343 0.6281
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0031 0.1013 0.086
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.8468 0.8442
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.8468 0.8314
Schistosoma mansoni zinc finger protein 0.0024 0.0407 0.048
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1961 0.1825
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0689 0.0531
Leishmania major hypothetical protein, conserved 0.0018 0 0.5
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Schistosoma mansoni tar DNA-binding protein 0.0126 0.8468 1
Trypanosoma cruzi ISWI complex protein 0.0018 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.6343 0.6281
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0689 0.0531
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.6343 0.5975
Brugia malayi TAR-binding protein 0.0126 0.8468 0.8314
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.7988 0.7954
Schistosoma mansoni tar DNA-binding protein 0.0126 0.8468 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.4561 0.5385
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0507 0.0346
Echinococcus granulosus muscleblind protein 0.0146 1 1
Echinococcus multilocularis tar DNA binding protein 0.0126 0.8468 0.8442
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0031 0.1013 0.086
Loa Loa (eye worm) RNA binding protein 0.0126 0.8468 0.8442
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0689 0.0813
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0031 0.1013 0.0109
Schistosoma mansoni methyl-cpg binding protein mbd 0.0021 0.0167 0.0197
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0031 0.1013 0.086
Loa Loa (eye worm) TAR-binding protein 0.0126 0.8468 0.8442
Brugia malayi RNA binding protein 0.0126 0.8468 0.8314
Schistosoma mansoni hypothetical protein 0.0068 0.3876 0.4577
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1961 0.1825
Loa Loa (eye worm) hypothetical protein 0.0068 0.3876 0.3772
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.7988 0.7954
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0167 0.0197
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0031 0.1013 0.086
Schistosoma mansoni hypothetical protein 0.0031 0.1013 0.1196
Loa Loa (eye worm) hypothetical protein 0.0049 0.2418 0.2289
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Schistosoma mansoni hypothetical protein 0.0031 0.1013 0.1196
Brugia malayi MH2 domain containing protein 0.012 0.7988 0.7785
Loa Loa (eye worm) hypothetical protein 0.0046 0.2193 0.206
Schistosoma mansoni hypothetical protein 0.0025 0.0507 0.0599
Trypanosoma brucei ISWI complex protein 0.0018 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0031 0.1013 0.086
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.0225 0.0059
Loa Loa (eye worm) hypothetical protein 0.0085 0.5268 0.5188
Echinococcus multilocularis GPCR, family 2 0.0031 0.1013 0.086
Schistosoma mansoni hypothetical protein 0.0031 0.1013 0.1196
Echinococcus multilocularis muscleblind protein 1 0.0146 1 1
Schistosoma mansoni tar DNA-binding protein 0.0126 0.8468 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.2599 0.2474
Schistosoma mansoni tar DNA-binding protein 0.0126 0.8468 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.422 0.4122
Schistosoma mansoni hypothetical protein 0.0031 0.1013 0.1196
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0021 0.0167 0.0197
Echinococcus multilocularis zinc finger protein 0.0024 0.0407 0.0244

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 0.8913 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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