Detailed information for compound 1377606

Basic information

Technical information
  • TDR Targets ID: 1377606
  • Name: SR-01000630780-1
  • MW: 422.401 | Formula: C20H21F3N4O3
  • H donors: 1 H acceptors: 2 LogP: 2.66 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1CCN(CC1)c1ccc(cn1)C(F)(F)F)NCc1ccc2c(c1)OCO2
  • InChi: 1S/C20H21F3N4O3/c21-20(22,23)15-2-4-18(24-11-15)27-7-5-26(6-8-27)12-19(28)25-10-14-1-3-16-17(9-14)30-13-29-16/h1-4,9,11H,5-8,10,12-13H2,(H,25,28)
  • InChiKey: GBISTPWCQUDRLG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • HTS 05629
  • MLS000834813
  • N-(1,3-benzodioxol-5-ylmethyl)-2-{4-[5-(trifluoromethyl)-2-pyridinyl]piperazino}acetamide
  • SMR000458431

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0527 0.0845
Loa Loa (eye worm) hypothetical protein 0.006 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0527 0.0456
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0074 0.0381
Loa Loa (eye worm) hypothetical protein 0.0012 0.0527 0.0456
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0527 0.0456
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0527 0.0845
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.1956 0.1509
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0527 0.0456
Loa Loa (eye worm) hypothetical protein 0.0019 0.1956 0.1896
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0527 0.0845
Echinococcus granulosus bloom syndrome protein 0.0019 0.1956 0.4671
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0527 0.0845
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.1878 0.1817
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0527 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0028 0.3587 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0074 1
Brugia malayi Bloom's syndrome protein homolog 0.0019 0.1956 0.1509
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0527 0.0845
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0028 0.3587 1
Giardia lamblia Rrm3p helicase 0.0028 0.3587 1
Schistosoma mansoni hypothetical protein 0.0041 0.6241 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0527 0.0456
Loa Loa (eye worm) hypothetical protein 0.0012 0.0527 0.0456
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0019 0.1956 0.4671
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 1 1
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.1956 0.5
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.1878 0.1426
Entamoeba histolytica recQ family helicase, putative 0.0019 0.1956 0.5454
Onchocerca volvulus 0.0012 0.0527 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.1878 0.3009
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0527 0.0845
Schistosoma mansoni hypothetical protein 0.0019 0.1878 0.3009
Schistosoma mansoni DNA helicase recq5 0.0019 0.1956 0.3135
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0019 0.1956 0.1896
Loa Loa (eye worm) hypothetical protein 0.0041 0.6241 0.6212
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0527 0.0456
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0028 0.3587 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.6241 0.6031
Echinococcus multilocularis bloom syndrome protein 0.0019 0.1956 0.4671
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0028 0.3587 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0527 0.0845
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0074 0.5
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0527 0.0845
Echinococcus granulosus GPCR family 2 0.0019 0.1878 0.4414
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0527 0.0456
Schistosoma mansoni hypothetical protein 0.0028 0.3587 0.5747
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0019 0.1956 0.4671
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0527 0.0845
Loa Loa (eye worm) hypothetical protein 0.0012 0.0527 0.0456
Entamoeba histolytica DNA repair and recombination protein, putative 0.0028 0.3587 1
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0019 0.1956 0.5358
Entamoeba histolytica hypothetical protein, conserved 0.0028 0.3587 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0527 0.0456
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0019 0.1956 0.4671
Schistosoma mansoni blooms syndrome DNA helicase 0.001 0.0074 0.0119
Brugia malayi Latrophilin receptor protein 2 0.0019 0.1878 0.1426
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0019 0.1956 0.4671
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0028 0.3587 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0028 0.3587 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.1878 0.4414
Loa Loa (eye worm) hypothetical protein 0.0012 0.0527 0.0456
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0527 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0527 0.0456
Schistosoma mansoni DNA helicase recq1 0.0019 0.1956 0.3135
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0527 0.0845
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0527 0.0845
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.1878 0.1817
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0028 0.3587 1
Schistosoma mansoni hypothetical protein 0.0019 0.1878 0.3009
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.1956 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0527 0.0456
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.0019 0.1956 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0019 0.1956 0.1509
Schistosoma mansoni coup transcription factor 0.0012 0.0527 0.0845
Trichomonas vaginalis conserved hypothetical protein 0.0028 0.3587 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0019 0.1956 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.1878 0.4414
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0028 0.3587 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0527 0.5
Echinococcus multilocularis GPCR, family 2 0.0019 0.1878 0.4414
Schistosoma mansoni hypothetical protein 0.0019 0.1878 0.3009
Loa Loa (eye worm) hypothetical protein 0.0012 0.0527 0.0456
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0527 0.0456
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0527 0.0456
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0028 0.3587 1
Loa Loa (eye worm) RecQ helicase 0.0019 0.1956 0.1896
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.1878 0.4414
Loa Loa (eye worm) hypothetical protein 0.001 0.0074 0.0000000015945
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.1878 0.4414
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0527 0.0845
Entamoeba histolytica recQ family DNA helicase 0.001 0.0074 0.0208

Activities

Activity type Activity value Assay description Source 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) 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 for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) 28.1838 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 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) = 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) 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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