Detailed information for compound 1351363

Basic information

Technical information
  • TDR Targets ID: 1351363
  • Name: 7-[2-(2,3-dihydroindol-1-yl)-2-oxoethoxy]-4-e thylchromen-2-one
  • MW: 349.38 | Formula: C21H19NO4
  • H donors: 0 H acceptors: 2 LogP: 3.35 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N1CCc2c1cccc2
  • InChi: 1S/C21H19NO4/c1-2-14-11-21(24)26-19-12-16(7-8-17(14)19)25-13-20(23)22-10-9-15-5-3-4-6-18(15)22/h3-8,11-12H,2,9-10,13H2,1H3
  • InChiKey: LJLFDDAWGFOWIX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-ethyl-7-(2-indolin-1-yl-2-oxo-ethoxy)chromen-2-one
  • 4-ethyl-7-[2-(1-indolinyl)-2-oxoethoxy]-2-chromenone
  • 4-ethyl-7-(2-indolin-1-yl-2-keto-ethoxy)coumarin
  • 7-[2-(2,3-dihydroindol-1-yl)-2-oxo-ethoxy]-4-ethyl-chromen-2-one
  • T5445655
  • ZINC03579189
  • MLS000048428
  • SMR000065238

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.028 0.0143
Giardia lamblia Cathepsin B precursor 0.0044 0.0138 0.5
Echinococcus granulosus cathepsin b 0.0133 0.1255 0.1004
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0133 0.1255 1
Giardia lamblia Cathepsin B precursor 0.0044 0.0138 0.5
Schistosoma mansoni dopamine-beta-monooxygenase 0.0377 0.4295 0.4216
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0055 0.028 0.0206
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.1255 0.1133
Brugia malayi hypothetical protein 0.0213 0.2248 0.2437
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0709 0.8451 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0133 0.1255 0.1133
Echinococcus multilocularis cathepsin b 0.0133 0.1255 0.1189
Loa Loa (eye worm) hypothetical protein 0.0053 0.025 0.0295
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0053 0.025 0.0113
Loa Loa (eye worm) hypothetical protein 0.0213 0.2248 0.266
Loa Loa (eye worm) calpain family protein 1 0.0053 0.025 0.0295
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0709 0.8451 0.8407
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0709 0.8451 0.844
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) hypothetical protein 0.0377 0.4295 0.5083
Giardia lamblia Cathepsin B precursor 0.0044 0.0138 0.5
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0055 0.028 0.0143
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0186 0.1907 0.202
Schistosoma mansoni peptidylglycine monooxygenase 0.0377 0.4295 0.4216
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0191 0.1977 0.2106
Brugia malayi sulfakinin receptor protein 0.0213 0.2248 0.2437
Loa Loa (eye worm) cathepsin B 0.0044 0.0138 0.0163
Loa Loa (eye worm) hypothetical protein 0.0133 0.1255 0.1485
Onchocerca volvulus 0.0033 0 0.5
Echinococcus multilocularis cathepsin b 0.0133 0.1255 0.1189
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0377 0.4295 0.4933
Trypanosoma brucei cysteine peptidase C (CPC) 0.0044 0.0138 0.5
Loa Loa (eye worm) calpain family protein 1 0.0039 0.0075 0.0089
Loa Loa (eye worm) hypothetical protein 0.0709 0.8451 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0075 0.0089
Toxoplasma gondii cathepsin B 0.0044 0.0138 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.1255 0.1133
Echinococcus granulosus cathepsin b 0.0133 0.1255 0.1004
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.1255 0.1133
Brugia malayi cathepsin B-like cysteine proteinase 0.0133 0.1255 0.1226
Loa Loa (eye worm) hypothetical protein 0.0047 0.0175 0.0207
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0709 0.8451 0.843
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0044 0.0138 0.5
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0044 0.0138 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus multilocularis calpain A 0.0055 0.028 0.0206

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 1.4125 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 14.7157 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 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) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 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

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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