Detailed information for compound 725498

Basic information

Technical information
  • TDR Targets ID: 725498
  • Name: methyl 1-(4-prop-2-enoxybenzoyl)indole-3-carb oxylate
  • MW: 335.353 | Formula: C20H17NO4
  • H donors: 0 H acceptors: 2 LogP: 4.01 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOc1ccc(cc1)C(=O)n1cc(c2c1cccc2)C(=O)OC
  • InChi: 1S/C20H17NO4/c1-3-12-25-15-10-8-14(9-11-15)19(22)21-13-17(20(23)24-2)16-6-4-5-7-18(16)21/h3-11,13H,1,12H2,2H3
  • InChiKey: URCDSLPBSAXEBD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methyl 1-(4-allyloxybenzoyl)indole-3-carboxylate
  • 1-[(4-allyloxyphenyl)-oxomethyl]-3-indolecarboxylic acid methyl ester
  • 1-(4-allyloxybenzoyl)indole-3-carboxylic acid methyl ester
  • methyl 1-(4-prop-2-enoxyphenyl)carbonylindole-3-carboxylate
  • MLS001001061
  • SMR000498744
  • methyl 1-[4-(allyloxy)benzoyl]-1H-indole-3-carboxylate
  • ZINC04841491

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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 bromodomain containing 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum expressed 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
Loa Loa (eye worm) hypothetical protein 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical 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
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0052 0.2501 0.2501
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0537 0.1188
Loa Loa (eye worm) hypothetical protein 0.0085 0.5245 0.5245
Echinococcus granulosus zinc finger protein 0.0024 0.0247 0.0592
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.1845 0.4427
Schistosoma mansoni hypothetical protein 0.0025 0.035 0.0774
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.4168 1
Schistosoma mansoni zinc finger protein 0.0024 0.0247 0.0546
Loa Loa (eye worm) hypothetical protein 0.0049 0.2314 0.2314
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.035 0.035
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0537 0.1287
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0537 0.1287
Loa Loa (eye worm) hypothetical protein 0.0046 0.2083 0.2083
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.1845 0.4427
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.4168 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Echinococcus multilocularis zinc finger protein 0.0024 0.0247 0.0592
Brugia malayi Bromodomain containing protein 0.0046 0.2076 0.1417
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Brugia malayi Bromodomain containing protein 0.0091 0.5663 0.5302
Loa Loa (eye worm) bromodomain containing protein 0.0021 0.006 0.006
Schistosoma mansoni bromodomain containing protein 0.0076 0.4517 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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) 16.5113 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) 19.9526 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom's syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom's syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom's syndrome helicase (BLM))] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 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) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 100 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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