Detailed information for compound 1367222

Basic information

Technical information
  • TDR Targets ID: 1367222
  • Name: ethyl 2-[3-[2-[(3-fluorophenyl)amino]-2-oxoet hyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
  • MW: 338.354 | Formula: C15H15FN2O4S
  • H donors: 1 H acceptors: 3 LogP: 1.61 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)/C=C/1\SCC(=O)N1CC(=O)Nc1cccc(c1)F
  • InChi: 1S/C15H15FN2O4S/c1-2-22-15(21)7-14-18(13(20)9-23-14)8-12(19)17-11-5-3-4-10(16)6-11/h3-7H,2,8-9H2,1H3,(H,17,19)/b14-7-
  • InChiKey: RDUWJGPIUSVVRO-AUWJEWJLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl (2Z)-2-[3-[2-[(3-fluorophenyl)amino]-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
  • ethyl 2-[3-[2-[(3-fluorophenyl)amino]-2-oxo-ethyl]-4-oxo-thiazolidin-2-ylidene]acetate
  • ethyl (2Z)-2-[3-[2-[(3-fluorophenyl)amino]-2-oxo-ethyl]-4-oxo-thiazolidin-2-ylidene]acetate
  • 2-[3-[2-[(3-fluorophenyl)amino]-2-oxoethyl]-4-oxo-2-thiazolidinylidene]acetic acid ethyl ester
  • (2Z)-2-[3-[2-[(3-fluorophenyl)amino]-2-oxoethyl]-4-oxo-2-thiazolidinylidene]acetic acid ethyl ester
  • (2Z)-2-[3-[2-[(3-fluorophenyl)amino]-2-keto-ethyl]-4-keto-thiazolidin-2-ylidene]acetic acid ethyl ester
  • 2-[3-[2-[(3-fluorophenyl)amino]-2-keto-ethyl]-4-keto-thiazolidin-2-ylidene]acetic acid ethyl ester
  • ethyl (2Z)-2-[3-[2-[(3-fluorophenyl)amino]-2-oxo-ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]ethanoate
  • ethyl 2-[3-[2-[(3-fluorophenyl)amino]-2-oxo-ethyl]-4-oxo-1,3-thiazolidin-2-ylidene]ethanoate
  • T0517-6265
  • MLS000517048
  • SMR000343271
  • ZINC03319721

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
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
Trichomonas vaginalis DNA helicase recq, putative 0.0012 0.0199 0.1098
Trichomonas vaginalis nicotinate phosphoribosyltransferase, putative 0.007 0.1756 1
Entamoeba histolytica acetyltransferase, GNAT family 0.0046 0.1107 0.6304
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0089 0.0472
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0089 0.0472
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0053 0.0048
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0375 0.0333
Trichomonas vaginalis bromodomain-containing protein, putative 0.005 0.1219 0.6929
Toxoplasma gondii histone lysine methyltransferase SET1 0.0071 0.179 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0012 0.0207 0.0164
Schistosoma mansoni enhancer of zeste ezh 0.01 0.2542 0.2539
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.017 0.4435 0.4433
Entamoeba histolytica nicotinate phosphoribosyltransferase, putative 0.007 0.1756 1
Schistosoma mansoni zinc finger protein 0.0006 0.0043 0.0039
Schistosoma mansoni cpg binding protein 0.0035 0.0807 0.0803
Echinococcus multilocularis mixed lineage leukemia protein mll 0.001 0.015 0.0108
Schistosoma mansoni blooms syndrome DNA helicase 0.0018 0.0352 0.0347
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1357 0.132
Schistosoma mansoni hypothetical protein 0.0199 0.5206 0.5204
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.005 0.1219 0.68
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1357 0.132
Trypanosoma cruzi nicotinate phosphoribosyltransferase, putative 0.007 0.1756 1
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0015 0.0284 0.2328
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.1446 0.1409
Echinococcus multilocularis nicotinamide phosphoribosyltransferase 0.0378 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0356 0.0352
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.007 0.1756 0.1752
Schistosoma mansoni cpg binding protein 0.0037 0.086 0.0856
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0089 0.0472
Loa Loa (eye worm) pre-B cell enhancing factor 0.0378 1 1
Onchocerca volvulus 0.0035 0.0807 0.5
Echinococcus granulosus nicotinamide phosphoribosyltransferase 0.0378 1 1
Echinococcus granulosus geminin 0.0199 0.5206 0.5185
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.01 0.2542 0.251
Loa Loa (eye worm) hypothetical protein 0.0009 0.0126 0.0121
Loa Loa (eye worm) acetyltransferase 0.017 0.4435 0.4433
Plasmodium vivax SET domain containing protein 0.0006 0.0052 0.0424
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0089 0.0472
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0089 0.0472
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0089 0.0472
Brugia malayi Bloom's syndrome protein homolog 0.0022 0.0478 0.0436
Schistosoma mansoni hypothetical protein 0.0019 0.0375 0.037
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.1446 0.1409
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0089 0.0472
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0009 0.0126 0.0121
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0375 0.0333
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB2 0.007 0.1756 0.5
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0089 0.0472
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0089 0.0472
Schistosoma mansoni hypothetical protein 0.0019 0.0375 0.037
Schistosoma mansoni mixed-lineage leukemia protein mll 0.001 0.015 0.0146
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1357 0.1353
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0075 0.1889 0.1885
Plasmodium vivax histone acetyltransferase GCN5, putative 0.005 0.1219 1
Plasmodium falciparum nicotinate phosphoribosyltransferase, putative 0.007 0.1756 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.005 0.1219 0.68
Trichomonas vaginalis DNA helicase recq1, putative 0.0022 0.0478 0.2692
Echinococcus multilocularis bloom syndrome protein 0.0022 0.0478 0.0436
Trypanosoma brucei nicotinate phosphoribosyltransferase, putative 0.007 0.1756 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.1357 0.1353
Mycobacterium tuberculosis Nicotinic acid phosphoribosyltransferase PncB1 0.007 0.1756 0.5
Loa Loa (eye worm) RecQ helicase 0.0022 0.0478 0.0473
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.1357 0.132
Schistosoma mansoni nicotinate phosphoribosyltransferase related pre-B cell enhancing factor 0.0378 1 1
Echinococcus multilocularis cpg binding protein 0.0037 0.086 0.082
Entamoeba histolytica recQ family DNA helicase 0.0005 0.0005 0.0027
Schistosoma mansoni hypothetical protein 0.0199 0.5206 0.5204
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0089 0.0472
Loa Loa (eye worm) hypothetical protein 0.0006 0.0043 0.0039
Schistosoma mansoni cpg binding protein 0.0037 0.086 0.0856
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0807 0.0803
Brugia malayi CXXC zinc finger family protein 0.0035 0.0807 0.0767
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.0478 0.2692
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0089 0.0472
Plasmodium falciparum histone acetyltransferase GCN5 0.0046 0.1107 0.6019
Echinococcus multilocularis geminin 0.0199 0.5206 0.5185
Echinococcus granulosus mixed lineage leukemia protein mll 0.001 0.015 0.0108
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.015 0.0108
Loa Loa (eye worm) SET domain-containing protein 0.01 0.2542 0.2539
Echinococcus granulosus histone acetyltransferase KAT2B 0.005 0.1219 0.1181
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.0405 0.1711
Schistosoma mansoni hypothetical protein 0.004 0.095 0.0946
Schistosoma mansoni DNA helicase recq5 0.0009 0.0126 0.0121
Loa Loa (eye worm) hypothetical protein 0.0006 0.0043 0.0039
Echinococcus multilocularis GPCR, family 2 0.0019 0.0375 0.0333
Loa Loa (eye worm) hypothetical protein 0.0059 0.1446 0.1442
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1357 0.1353
Loa Loa (eye worm) hypothetical protein 0.0019 0.0375 0.037
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0012 0.0199 0.1107
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0126 0.0679
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0375 0.0333
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.1357 0.1353
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0012 0.0207 0.0164
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0009 0.0126 0.0083
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0375 0.0333
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0089 0.0472
Schistosoma mansoni bromodomain containing protein 0.0006 0.0043 0.0039
Echinococcus granulosus bloom syndrome protein 0.0022 0.0478 0.0436
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0375 0.037
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.095 0.0911
Leishmania major nicotinate phosphoribosyltransferase, putative 0.007 0.1756 1
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0126 0.0083
Echinococcus granulosus histone lysine N methyltransferase Ez 0.01 0.2542 0.251
Schistosoma mansoni bromodomain containing protein 0.0006 0.0043 0.0039
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.005 0.1219 0.6929
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0126 0.0083
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.015 0.0108
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0089 0.0472
Treponema pallidum nicotinate phosphoribosyltransferase 0.007 0.1756 1
Brugia malayi SET domain containing protein 0.01 0.2542 0.251
Loa Loa (eye worm) histone methyltransferase 0.0012 0.0207 0.0202
Schistosoma mansoni DNA helicase recq1 0.0009 0.0126 0.0121
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.1446 0.1442
Echinococcus granulosus cpg binding protein 0.0037 0.086 0.082
Brugia malayi F/Y-rich N-terminus family protein 0.0012 0.0203 0.0161
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.017 0.4435 0.4411
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0015 0.0279 0.1535
Schistosoma mansoni hypothetical protein 0.0019 0.0375 0.037
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0009 0.0126 0.0083
Loa Loa (eye worm) hypothetical protein 0.004 0.095 0.0946
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0375 0.0333
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0089 0.0472
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0126 0.0679
Brugia malayi acetyltransferase, GNAT family protein 0.017 0.4435 0.4411
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0089 0.0472
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0089 0.0472
Schistosoma mansoni hypothetical protein 0.0019 0.0375 0.037
Schistosoma mansoni nicotinate phosphoribosyltransferase 0.007 0.1756 0.1752
Giardia lamblia Histone acetyltransferase GCN5 0.0046 0.1107 1
Echinococcus granulosus GPCR family 2 0.0019 0.0375 0.0333
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0009 0.0126 0.0083
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.1357 0.132
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0089 0.0472
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0375 0.0333
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0009 0.0126 0.0083
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.1357 0.132
Entamoeba histolytica recQ family helicase, putative 0.0012 0.0199 0.1132
Echinococcus granulosus histone acetyltransferase KAT2B 0.0165 0.4308 0.4283
Trichomonas vaginalis helicase, putative 0.0008 0.0089 0.0472

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 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 (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.8078 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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