Detailed information for compound 1353379

Basic information

Technical information
  • TDR Targets ID: 1353379
  • Name: T0518-6970
  • MW: 434.484 | Formula: C25H26N2O5
  • H donors: 2 H acceptors: 3 LogP: 4.94 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1ccccc1NC(=O)COC(=O)c1ccc(c(c1)NC(=O)c1ccco1)C)C
  • InChi: 1S/C25H26N2O5/c1-4-16(2)19-8-5-6-9-20(19)26-23(28)15-32-25(30)18-12-11-17(3)21(14-18)27-24(29)22-10-7-13-31-22/h5-14,16H,4,15H2,1-3H3,(H,26,28)(H,27,29)
  • InChiKey: BWEJXHTYTJOPNA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS000572218
  • SMR000151208

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4812 0.4736
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0143 0.0297
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4812 0.4736
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0143 0.0297
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0143 0.0297
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0143 0.0297
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0143 0.0297
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4812 1
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0143 0.0297
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0143 0.0297
Trichomonas vaginalis ferritin, putative 0.001 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0143 0.0297
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4812 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0143 0.0297
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0143 0.0297
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0143 0.0297
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4812 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0143 0.0297
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0143 0.0297
Schistosoma mansoni coup transcription factor 0.0012 0.0143 0.0297
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0143 0.0297
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4812 0.4736
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0143 0.0297
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4812 1
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0143 0.0297
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4812 1
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0143 0.0297
Loa Loa (eye worm) RNA binding protein 0.0076 0.4812 0.4736
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0143 0.0297
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4812 1
Loa Loa (eye worm) hypothetical protein 0.0148 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0143 0.0297
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0143 0.0297
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0143 0.0297
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0143 0.0297
Brugia malayi TAR-binding protein 0.0076 0.4812 0.4736
Onchocerca volvulus Huntingtin homolog 0.0148 1 1
Echinococcus granulosus tar DNA binding protein 0.0076 0.4812 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0143 0.0297
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0143 0.0297
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0143 0.0297
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0143 0.0297
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0143 0.0297
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0143 0.0297
Brugia malayi RNA binding protein 0.0076 0.4812 0.4736
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0143 0.0297
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0143 0.0297

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.001 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.4467 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) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 14.575 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 (binding) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.