Detailed information for compound 1448281

Basic information

Technical information
  • TDR Targets ID: 1448281
  • Name: acetic acid [5-hydroxy-2,2-dimethyl-6-[3-oxo- 3-(1-piperidyl)prop-1-enyl]-4-(1-piperidyl)-3 -chromanyl] ester
  • MW: 456.574 | Formula: C26H36N2O5
  • H donors: 1 H acceptors: 3 LogP: 3.33 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)OC1C(N2CCCCC2)c2c(OC1(C)C)ccc(c2O)/C=C/C(=O)N1CCCCC1
  • InChi: 1S/C26H36N2O5/c1-18(29)32-25-23(28-16-8-5-9-17-28)22-20(33-26(25,2)3)12-10-19(24(22)31)11-13-21(30)27-14-6-4-7-15-27/h10-13,23,25,31H,4-9,14-17H2,1-3H3/b13-11+
  • InChiKey: FRDWBYRDTKNHAO-ACCUITESSA-N  


Substructure search Similarity search

Network

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Synonyms

  • acetic acid [5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]-4-(1-piperidyl)-3-chromanyl] ester
  • acetic acid [5-hydroxy-6-(3-keto-3-piperidino-prop-1-enyl)-2,2-dimethyl-4-piperidino-chroman-3-yl] ester
  • acetic acid [5-hydroxy-6-[(E)-3-keto-3-piperidino-prop-1-enyl]-2,2-dimethyl-4-piperidino-chroman-3-yl] ester
  • AG-690/36538044
  • BAS 00225296
  • MLS000715089
  • SMR000275068
  • ST5219454
  • [5-hydroxy-2,2-dimethyl-6-(3-oxo-3-piperidin-1-ylprop-1-enyl)-4-piperidin-1-ylchroman-3-yl] acetate
  • [5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]-4-piperidin-1-ylchroman-3-yl] acetate
  • [5-hydroxy-2,2-dimethyl-6-[3-oxo-3-(1-piperidyl)prop-1-enyl]-4-(1-piperidyl)chroman-3-yl] acetate
  • [5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-(1-piperidyl)prop-1-enyl]-4-(1-piperidyl)chroman-3-yl] acetate
  • [5-hydroxy-2,2-dimethyl-6-(3-oxo-3-piperidin-1-yl-prop-1-enyl)-4-piperidin-1-yl-chroman-3-yl] ethanoate
  • [5-hydroxy-2,2-dimethyl-6-[(E)-3-oxo-3-piperidin-1-yl-prop-1-enyl]-4-piperidin-1-yl-chroman-3-yl] ethanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific demethylase 4E Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens sphingomyelin phosphodiesterase 1, acid lysosomal Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
Candida albicans one of four genes similar to C. elegans asm2 lysosomal acid sphingomyelin phosphodiesterase (XL940) Get druggable targets OG5_128629 All targets in OG5_128629
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major telomerase reverse transcriptase, putative 0.1189 0.27 1
Brugia malayi jmjC domain containing protein 0.0071 0.012 0.0166
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.012 1
Toxoplasma gondii RNA-directed DNA polymerase 0.1189 0.27 1
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.012 1
Brugia malayi Telomerase reverse transcriptase 0.3164 0.7257 1
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0186 0.5
Schistosoma mansoni jumonji domain containing protein 0.0071 0.012 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.012 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.012 1
Loa Loa (eye worm) hypothetical protein 0.01 0.0186 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0071 0.012 1
Brugia malayi jmjC domain containing protein 0.0071 0.012 0.0166
Entamoeba histolytica Acid sphingomyelinase-like phosphodiesterase, putative 0.01 0.0186 0.5
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1189 0.27 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.012 0.6446
Plasmodium vivax telomerase reverse transcriptase, putative 0.1189 0.27 1
Trypanosoma cruzi telomerase reverse transcriptase, putative 0.1189 0.27 1
Plasmodium falciparum telomerase reverse transcriptase 0.1189 0.27 1
Giardia lamblia Telomerase catalytic subunit 0.1189 0.27 0.5
Trypanosoma brucei telomerase reverse transcriptase 0.1189 0.27 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0071 0.012 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.6511 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) = 2.8184 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 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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