Detailed information for compound 1408316

Basic information

Technical information
  • TDR Targets ID: 1408316
  • Name: (5E)-5-[(4-methylphenyl)methylidene]-3-[3-oxo -3-(4-phenylpiperazin-1-yl)propyl]-2-sulfanyl idene-1,3-thiazolidin-4-one
  • MW: 451.604 | Formula: C24H25N3O2S2
  • H donors: 0 H acceptors: 2 LogP: 4.37 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)/C=C\1/SC(=S)N(C1=O)CCC(=O)N1CCN(CC1)c1ccccc1
  • InChi: 1S/C24H25N3O2S2/c1-18-7-9-19(10-8-18)17-21-23(29)27(24(30)31-21)12-11-22(28)26-15-13-25(14-16-26)20-5-3-2-4-6-20/h2-10,17H,11-16H2,1H3/b21-17+
  • InChiKey: KGKMQGGZYZGXQX-HEHNFIMWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5E)-5-[(4-methylphenyl)methylene]-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-2-thioxo-thiazolidin-4-one
  • (5E)-5-[(4-methylphenyl)methylene]-3-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-2-thioxo-4-thiazolidinone
  • (5E)-3-[3-keto-3-(4-phenylpiperazin-1-yl)propyl]-5-(4-methylbenzylidene)-2-thioxo-thiazolidin-4-one
  • SMR000195706
  • ST5153724
  • 5-(4-methylbenzylidene)-3-[3-oxo-3-(4-phenyl-1-piperazinyl)propyl]-2-thioxo-1,3-thiazolidin-4-one
  • MLS000574121

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens l(3)mbt-like 1 (Drosophila) Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lethal(3)malignant brain tumor-like 4 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lethal(3)malignant brain tumor-like 3 protein, putative Get druggable targets OG5_130415 All targets in OG5_130415
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni hypothetical protein Get druggable targets OG5_130415 All targets in OG5_130415
Echinococcus multilocularis endonuclease exonuclease phosphatase Get druggable targets OG5_130415 All targets in OG5_130415
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
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 %
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) carboxylesterase 0.0199 0.5225 1
Echinococcus granulosus histone acetyltransferase MYST2 0.0066 0.1009 0.1652
Echinococcus multilocularis acetylcholinesterase 0.0199 0.5225 0.8554
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1254 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1254 1
Brugia malayi mbt repeat family protein 0.0058 0.0757 0.1449
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0066 0.1009 0.1652
Echinococcus granulosus acetylcholinesterase 0.0199 0.5225 0.8554
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0227 0.6109 1
Brugia malayi mbt repeat family protein 0.0058 0.0757 0.1449
Echinococcus multilocularis polycomb protein SCMH1 0.0058 0.0757 0.124
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0757 0.0757
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0066 0.1009 0.1652
Echinococcus granulosus carboxylesterase 5A 0.0199 0.5225 0.8554
Echinococcus granulosus polycomb protein SCMH1 0.0058 0.0757 0.124
Brugia malayi Carboxylesterase family protein 0.0199 0.5225 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0066 0.1009 0.1009
Onchocerca volvulus 0.0058 0.0757 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0058 0.0757 1
Loa Loa (eye worm) mbt repeat family protein 0.0058 0.0757 0.1449
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0058 0.0757 0.0757
Loa Loa (eye worm) hypothetical protein 0.0199 0.5225 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1254 0.1254
Loa Loa (eye worm) hypothetical protein 0.0066 0.1009 0.1931
Schistosoma mansoni sex comb on midleg homolog 0.0058 0.0757 0.0757
Loa Loa (eye worm) hypothetical protein 0.0199 0.5225 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0227 0.6109 1
Echinococcus multilocularis carboxylesterase 5A 0.0199 0.5225 0.8554
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.1254 0.2053
Loa Loa (eye worm) acetylcholinesterase 1 0.0199 0.5225 1
Echinococcus multilocularis histone acetyltransferase MYST2 0.0066 0.1009 0.1652
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.1254 0.2053
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.1254 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0199 0.5225 0.5225
Echinococcus multilocularis SAM and MBT domain containing protein 0.0058 0.0757 0.124
Brugia malayi Carboxylesterase family protein 0.0199 0.5225 1
Echinococcus multilocularis acetylcholinesterase 0.0199 0.5225 0.8554
Loa Loa (eye worm) MBCTL1 0.0066 0.1009 0.1931
Loa Loa (eye worm) hypothetical protein 0.0058 0.0757 0.1449
Echinococcus granulosus acetylcholinesterase 0.0199 0.5225 0.8554
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0066 0.1009 0.1931
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.1254 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.1254 1
Echinococcus granulosus SAM and MBT domain containing protein 0.0058 0.0757 0.124
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.1254 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.1254 0.1254

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 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) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (binding) = 11.2202 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

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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