Detailed information for compound 1407970

Basic information

Technical information
  • TDR Targets ID: 1407970
  • Name: 3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxo propyl]-5-[(3-methoxyphenyl)methylidene]-1,3- thiazolidine-2,4-dione
  • MW: 418.507 | Formula: C21H26N2O5S
  • H donors: 1 H acceptors: 4 LogP: 2.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCC1CCCCN1C(=O)CCN1C(=O)S/C(=C\c2cccc(c2)OC)/C1=O
  • InChi: 1S/C21H26N2O5S/c1-28-17-7-4-5-15(13-17)14-18-20(26)23(21(27)29-18)11-8-19(25)22-10-3-2-6-16(22)9-12-24/h4-5,7,13-14,16,24H,2-3,6,8-12H2,1H3/b18-14-
  • InChiKey: GKOFHFMTSKZJMT-JXAWBTAJSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
  • 3-[3-[2-(2-hydroxyethyl)-1-piperidyl]-3-oxo-propyl]-5-[(3-methoxyphenyl)methylene]thiazolidine-2,4-dione
  • (5Z)-3-[3-[2-(2-hydroxyethyl)-1-piperidyl]-3-oxo-propyl]-5-[(3-methoxyphenyl)methylene]thiazolidine-2,4-dione
  • 3-[3-[2-(2-hydroxyethyl)-1-piperidinyl]-3-oxopropyl]-5-[(3-methoxyphenyl)methylene]thiazolidine-2,4-dione
  • (5Z)-3-[3-[2-(2-hydroxyethyl)-1-piperidinyl]-3-oxopropyl]-5-[(3-methoxyphenyl)methylene]thiazolidine-2,4-dione
  • 3-[3-[2-(2-hydroxyethyl)-1-piperidyl]-3-keto-propyl]-5-(3-methoxybenzylidene)thiazolidine-2,4-quinone
  • (5Z)-3-[3-[2-(2-hydroxyethyl)-1-piperidyl]-3-keto-propyl]-5-(3-methoxybenzylidene)thiazolidine-2,4-quinone
  • (5Z)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxo-propyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
  • 3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxo-propyl]-5-[(3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens K(lysine) acetyltransferase 2A Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Plasmodium falciparum histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Entamoeba histolytica acetyltransferase, GNAT family Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Babesia bovis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium knowlesi histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium parvum GCN5 like acetylase + bromodomain Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi acetyltransferase, GNAT family protein Get druggable targets OG5_127781 All targets in OG5_127781
Cryptosporidium hominis histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-A Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative Get druggable targets OG5_127781 All targets in OG5_127781
Theileria parva histone acetyltransferase Gcn5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Neospora caninum hypothetical protein Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus histone acetyltransferase KAT2B Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium berghei histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis Get druggable targets OG5_127781 All targets in OG5_127781
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Candida albicans bromodomain protein similar to S. cerevisiae GCN5 (YGR252W) histone acetyltransferase Get druggable targets OG5_127781 All targets in OG5_127781
Plasmodium yoelii histone acetyltransferase GCN5-related Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma japonicum ko:K06062 p300/CBP-associated factor, putative Get druggable targets OG5_127781 All targets in OG5_127781
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 Get druggable targets OG5_127781 All targets in OG5_127781
Neospora caninum Bromodomain containing protein, related Get druggable targets OG5_127781 All targets in OG5_127781
Giardia lamblia Histone acetyltransferase GCN5 Get druggable targets OG5_127781 All targets in OG5_127781
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Plasmodium vivax histone acetyltransferase GCN5, putative Get druggable targets OG5_127781 All targets in OG5_127781
Toxoplasma gondii histone lysine acetyltransferase GCN5-B Get druggable targets OG5_127781 All targets in OG5_127781
Trichomonas vaginalis bromodomain-containing protein, putative Get druggable targets OG5_127781 All targets in OG5_127781
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
Plasmodium falciparum histone acetyltransferase GCN5 0.0047 0.0284 0.5
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0051 0.0399 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.3841 0.0227
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0401 0.9739 1
Loa Loa (eye worm) hypothetical protein 0.0375 0.9025 0.8453
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0051 0.0399 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0051 0.0399 0.0586
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0263 0.6046 1
Echinococcus multilocularis muscleblind protein 0.018 0.3841 0.3827
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0051 0.0399 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0175 0.3697 0.3677
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0051 0.0399 0.5
Brugia malayi Muscleblind-like protein 0.018 0.3841 1
Echinococcus granulosus muscleblind protein 0.018 0.3841 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0047 0.0284 1
Loa Loa (eye worm) hypothetical protein 0.018 0.3841 0.0227
Brugia malayi acetyltransferase, GNAT family protein 0.0175 0.3697 0.9609
Giardia lamblia Histone acetyltransferase GCN5 0.0047 0.0284 0.5
Loa Loa (eye worm) hypothetical protein 0.0273 0.6307 0.414
Echinococcus granulosus histone acetyltransferase KAT2B 0.017 0.3566 0.925
Echinococcus multilocularis muscleblind protein 1 0.018 0.3841 0.3827
Trichomonas vaginalis bromodomain-containing protein, putative 0.0051 0.0399 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0175 0.3697 0.5994

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) 8.2753 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) 10.4179 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) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) 17.7828 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 25.1189 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) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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.

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