Detailed information for compound 1269724

Basic information

Technical information
  • TDR Targets ID: 1269724
  • Name: T5227856
  • MW: 407.462 | Formula: C23H25N3O4
  • H donors: 1 H acceptors: 2 LogP: 3.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)OCc1c(C)noc1C)Nc1ccccc1N1CCOCC1
  • InChi: 1S/C23H25N3O4/c1-16-20(17(2)30-25-16)15-29-19-7-5-6-18(14-19)23(27)24-21-8-3-4-9-22(21)26-10-12-28-13-11-26/h3-9,14H,10-13,15H2,1-2H3,(H,24,27)
  • InChiKey: HIJCWYFBUYWPLU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC02633614
  • MLS000334973
  • SMR000249731

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens adrenoceptor beta 2, surface Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor 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) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.027 1 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.027 1 1
Schistosoma mansoni immunophilin 0.0233 0.8529 0.8519
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.027 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1029 0.0972
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.027 1 1
Echinococcus multilocularis musashi 0.0033 0.0599 0.0538
Loa Loa (eye worm) hypothetical protein 0.0037 0.0781 0.0781
Echinococcus granulosus intermediate filament protein 0.0033 0.0599 0.0538
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.027 1 1
Onchocerca volvulus 0.0037 0.0781 1
Schistosoma mansoni hypothetical protein 0.0037 0.0781 0.0722
Leishmania major fk506-binding protein 1-like protein 0.027 1 1
Echinococcus multilocularis fk506 binding protein 0.027 1 1
Schistosoma mansoni lamin 0.0033 0.0599 0.0538
Entamoeba histolytica hypothetical protein 0.0043 0.1029 0.027
Loa Loa (eye worm) hypothetical protein 0.0032 0.0575 0.0575
Schistosoma mansoni immunophilin 0.027 1 1
Echinococcus multilocularis 0.0037 0.0781 0.0722
Leishmania major peptidylprolyl isomerase-like protein 0.027 1 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0063 0.0063
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.027 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.027 1 1
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0037 0.0781 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0037 0.0781 0.0781
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.027 1 1
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0037 0.0781 0.0781
Schistosoma mansoni intermediate filament proteins 0.0033 0.0599 0.0538
Schistosoma mansoni immunophilin 0.027 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.027 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.027 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.027 1 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0063 0.0063
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1029 0.0972
Entamoeba histolytica hypothetical protein 0.0043 0.1029 0.027
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0037 0.0781 0.0781
Schistosoma mansoni lamin 0.0033 0.0599 0.0538
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0037 0.0781 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.1029 0.0972
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1692 0.1692
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0599 0.0599
Loa Loa (eye worm) hypothetical protein 0.0019 0.0063 0.0063
Loa Loa (eye worm) FKBP5 protein 0.027 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.027 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0037 0.0781 0.5
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0037 0.0781 0.0722
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1029 0.0972
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0037 0.0781 0.0781
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0599 0.0599
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.027 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.027 1 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0037 0.0781 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.0599 0.0599
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.027 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0063 0.0063
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.027 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.0938 0.0881
Entamoeba histolytica hypothetical protein 0.0043 0.1029 0.027
Echinococcus granulosus lamin dm0 0.0033 0.0599 0.0538
Trichomonas vaginalis fk506-binding protein, putative 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.0233 0.8529 0.8529
Echinococcus multilocularis lamin 0.0033 0.0599 0.0538
Onchocerca volvulus 0.0037 0.0781 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1692 0.1692
Loa Loa (eye worm) hypothetical protein 0.0041 0.0938 0.0938
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.027 1 1
Echinococcus granulosus lamin 0.0033 0.0599 0.0538
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0233 0.8529 0.8519
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0037 0.0781 0.0722
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0037 0.0781 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1692 0.1692
Brugia malayi intermediate filament protein 0.0033 0.0599 0.0599
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.027 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0599 0.0599
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0037 0.0781 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.027 1 1
Trichomonas vaginalis immunophilin, putative 0.027 1 1
Echinococcus multilocularis lamin dm0 0.0033 0.0599 0.0538
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0037 0.0781 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.027 1 1
Brugia malayi hypothetical protein 0.0043 0.1029 0.1029
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0037 0.0781 0.0781
Echinococcus granulosus FK506 binding protein 2 0.0037 0.0781 0.0722
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0938 0.0938
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.027 1 1
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0037 0.0781 0.5
Schistosoma mansoni fk506 binding protein 0.0037 0.0781 0.0722
Entamoeba histolytica hypothetical protein 0.0043 0.1029 0.027
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0037 0.0781 0.0781
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0037 0.0781 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.027 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1692 0.1692
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0233 0.8529 0.8519

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.7783 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.3078 uM PUBCHEM_BIOASSAY: qHTS assay of beta-arrestin-biased ligands of beta2-adrenergic receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485366, AID485386, AID504448, AID504454, AID504459] ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.2 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) 10.4179 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) 12.5893 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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