Detailed information for compound 1883853

Basic information

Technical information
  • TDR Targets ID: 1883853
  • Name: 4-[2-[[3-[2-[(4-methoxyphenyl)amino]-2-oxoeth yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methy l]pyrrol-1-yl]benzoic acid
  • MW: 477.489 | Formula: C24H19N3O6S
  • H donors: 2 H acceptors: 5 LogP: 3.21 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NC(=O)CN1C(=O)S/C(=C\c2cccn2c2ccc(cc2)C(=O)O)/C1=O
  • InChi: 1S/C24H19N3O6S/c1-33-19-10-6-16(7-11-19)25-21(28)14-27-22(29)20(34-24(27)32)13-18-3-2-12-26(18)17-8-4-15(5-9-17)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/b20-13-
  • InChiKey: WYDOJXDGAYAMSS-MOSHPQCFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[2-[(Z)-[3-[2-[(4-methoxyphenyl)amino]-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
  • 4-[2-[[3-[2-[(4-methoxyphenyl)amino]-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
  • 4-[2-[(Z)-[3-[2-[(4-methoxyphenyl)amino]-2-oxo-ethyl]-2,4-dioxo-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
  • 4-[2-[[3-[2-[(4-methoxyphenyl)amino]-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]-1-pyrrolyl]benzoic acid
  • 4-[2-[(Z)-[3-[2-[(4-methoxyphenyl)amino]-2-oxoethyl]-2,4-dioxo-5-thiazolidinylidene]methyl]-1-pyrrolyl]benzoic acid
  • 4-[2-[(Z)-[2,4-diketo-3-[2-keto-2-[(4-methoxyphenyl)amino]ethyl]thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
  • 4-[2-[[2,4-diketo-3-[2-keto-2-[(4-methoxyphenyl)amino]ethyl]thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
  • 4-[2-[[3-[2-[(4-methoxyphenyl)amino]-2-oxo-ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
  • 4-[2-[(Z)-[3-[2-[(4-methoxyphenyl)amino]-2-oxo-ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoic acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 phosphofructokinase, putative 0.0035 0.1285 0.1175
Trichomonas vaginalis phosphofructokinase, putative 0.0131 1 1
Brugia malayi 6-phosphofructokinase 0.0131 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.2007 0.1905
Entamoeba histolytica phosphofructokinase, putative 0.0131 1 1
Echinococcus multilocularis SUMO activating enzyme subunit 2 0.0038 0.1544 0.1436
Mycobacterium ulcerans 6-phosphofructokinase 0.0131 1 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.5311 0.5311
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0131 1 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.0131 1 1
Echinococcus granulosus transcription factor Dp 1 0.0046 0.2257 0.2159
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.4618 0.4549
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0038 0.1544 0.1436
Plasmodium vivax ubiquitin activating enzyme, putative 0.0058 0.3355 1
Entamoeba histolytica phosphofructokinase, putative 0.0131 1 1
Schistosoma mansoni bromodomain containing protein 0.0076 0.5011 0.4948
Schistosoma mansoni hypothetical protein 0.0025 0.0326 0.0203
Brugia malayi PHD-finger family protein 0.003 0.0796 0.0679
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0536 0.0416
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.5311 0.5251
Brugia malayi Bromodomain containing protein 0.0091 0.6298 0.6251
Entamoeba histolytica phosphofructokinase, putative 0.0131 1 1
Echinococcus multilocularis SUMO activating enzyme subunit 1 0.0058 0.3355 0.3271
Toxoplasma gondii phosphofructokinase PFKII 0.0035 0.1285 0.3592
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1285 0.1175
Leishmania major ubiquitin-activating enzyme-like protein 0.0038 0.1544 0.1436
Trypanosoma cruzi ubiquitin-activating enzyme, putative 0.0033 0.1057 0.0944
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.5311 0.5251
Loa Loa (eye worm) hypothetical protein 0.0049 0.2534 0.2534
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0035 0.1285 0.1175
Echinococcus multilocularis 6 phosphofructokinase 0.0131 1 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0536 0.0416
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0.1285 0.3592
Echinococcus granulosus SUMO activating enzyme subunit 1 0.0058 0.3355 0.3271
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 1 1
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0035 0.1285 1
Loa Loa (eye worm) PHD-finger family protein 0.0025 0.0326 0.0326
Echinococcus granulosus 6 phosphofructokinase 0.0131 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.5311 0.5251
Echinococcus multilocularis zinc finger protein 0.0024 0.021 0.0086
Echinococcus multilocularis transcription factor Dp 1 0.0046 0.2257 0.2159
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 1 1
Brugia malayi Bromodomain containing protein 0.0046 0.2267 0.2168
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0131 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.5828 0.5828
Loa Loa (eye worm) hypothetical protein 0.0052 0.2744 0.2744
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.2007 0.1905
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0035 0.1285 0.1175
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1285 0.1175
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.5311 0.5251
Brugia malayi 6-phosphofructokinase 0.0131 1 1
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1285 0.1175
Loa Loa (eye worm) ThiF family protein 0.0038 0.1544 0.1544
Plasmodium falciparum SUMO-activating enzyme subunit 2 0.0038 0.1544 0.4392
Toxoplasma gondii hypothetical protein 0.0058 0.3355 1
Echinococcus granulosus zinc finger protein 0.0024 0.021 0.0086
Schistosoma mansoni ubiquitin-activating enzyme E1b 0.0038 0.1544 0.1436
Trichomonas vaginalis phosphofructokinase, putative 0.0131 1 1
Plasmodium vivax SUMO-activating enzyme subunit 2, putative 0.0038 0.1544 0.4392
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0131 1 1
Schistosoma mansoni 6-phosphofructokinase 0.0131 1 1
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0053 0.2868 0.2778
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.1285 0.5
Loa Loa (eye worm) phosphofructokinase 0.0131 1 1
Plasmodium falciparum SUMO-activating enzyme subunit 1 0.0058 0.3355 1
Brugia malayi ThiF family protein 0.0038 0.1544 0.1436
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1285 0.1175
Loa Loa (eye worm) hypothetical protein 0.0046 0.2274 0.2274
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0035 0.1285 0.5
Brugia malayi ThiF family protein 0.0058 0.3355 0.3271
Leishmania major ATP-dependent phosphofructokinase 0.0131 1 1
Loa Loa (eye worm) 6-phosphofructokinase 0.0131 1 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.5311 0.5251
Loa Loa (eye worm) hypothetical protein 0.0058 0.3355 0.3355
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.1285 0.3592
Trypanosoma cruzi ubiquitin-activating enzyme, putative 0.0038 0.1544 0.1436
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0131 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.4618 0.4549
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.5311 0.5251
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0035 0.1285 0.1175
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0125 0.5
Echinococcus granulosus sumo-activating enzyme subunit 2 0.0038 0.1544 0.1436
Toxoplasma gondii 6-phosphofructokinase 0.0035 0.1285 0.3592
Plasmodium vivax 6-phosphofructokinase, putative 0.0035 0.1285 0.3592
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0058 0.3355 0.3271
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.5311 0.5251
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0125 0.0125
Trichomonas vaginalis phosphofructokinase, putative 0.0131 1 1
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0035 0.1285 0.3592
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0035 0.1285 0.3592
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.5311 0.5251
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.5311 0.5251
Toxoplasma gondii ThiF family protein 0.0038 0.1544 0.4392
Trichomonas vaginalis phosphofructokinase, putative 0.0035 0.1285 0.1175
Schistosoma mansoni zinc finger protein 0.0024 0.021 0.0086
Schistosoma mansoni 6-phosphofructokinase 0.0131 1 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0536 0.0416

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 23.8 uM Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equilibrium dissociation constant after 60 mins by fluorescence anisotropy assay ChEMBL. 24417449

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

1 literature reference was collected for this gene.

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