Detailed information for compound 972903

Basic information

Technical information
  • TDR Targets ID: 972903
  • Name: ethyl 4-[2,5-dimethyl-3-[(Z)-[4-oxo-2-(phenyl amino)-1,3-thiazol-5-ylidene]methyl]pyrrol-1- yl]benzoate
  • MW: 445.533 | Formula: C25H23N3O3S
  • H donors: 1 H acceptors: 2 LogP: 5.45 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)n1c(C)cc(c1C)/C=C/1\S/C(=N/c2ccccc2)/NC1=O
  • InChi: 1S/C25H23N3O3S/c1-4-31-24(30)18-10-12-21(13-11-18)28-16(2)14-19(17(28)3)15-22-23(29)27-25(32-22)26-20-8-6-5-7-9-20/h5-15H,4H2,1-3H3,(H,26,27,29)/b22-15-
  • InChiKey: RDXBLRRUYBTFEI-JCMHNJIXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[2,5-dimethyl-3-[[4-oxo-2-(phenylamino)-1,3-thiazol-5-ylidene]methyl]pyrrol-1-yl]benzoate
  • ethyl 4-[2,5-dimethyl-3-[[4-oxo-2-(phenylamino)thiazol-5-ylidene]methyl]pyrrol-1-yl]benzoate
  • ethyl 4-[2,5-dimethyl-3-[(Z)-[4-oxo-2-(phenylamino)thiazol-5-ylidene]methyl]pyrrol-1-yl]benzoate
  • 4-[2,5-dimethyl-3-[[4-oxo-2-(phenylamino)-5-thiazolylidene]methyl]-1-pyrrolyl]benzoic acid ethyl ester
  • 4-[2,5-dimethyl-3-[(Z)-[4-oxo-2-(phenylamino)-5-thiazolylidene]methyl]-1-pyrrolyl]benzoic acid ethyl ester
  • 4-[3-[(Z)-[4-keto-2-(phenylamino)thiazol-5-ylidene]methyl]-2,5-dimethyl-pyrrol-1-yl]benzoic acid ethyl ester
  • 4-[3-[[4-keto-2-(phenylamino)thiazol-5-ylidene]methyl]-2,5-dimethyl-pyrrol-1-yl]benzoic acid ethyl ester
  • STOCK2S-28137

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
Leishmania major endonuclease G, putative 0.01 0.0649 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.014 0.1102 0.144
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0719 0.7649 0.7649
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0719 0.7649 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1825
Echinococcus granulosus neuropeptide receptor A26 0.0536 0.5587 0.7305
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0188 0.1644 1
Brugia malayi Thrombospondin type 1 domain containing protein 0.0358 0.3566 0.4662
Onchocerca volvulus 0.0358 0.3566 1
Echinococcus multilocularis neuropeptide receptor A26 0.0536 0.5587 0.5587
Loa Loa (eye worm) hypothetical protein 0.0052 0.0114 0.0148
Onchocerca volvulus 0.0166 0.1396 0.2253
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1825
Echinococcus granulosus ectonucleotide 0.014 0.1102 0.144
Echinococcus granulosus dna polymerase eta 0.0052 0.0114 0.0148
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.0324 0.499
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.0177 0.2735
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0719 0.7649 1
Loa Loa (eye worm) hypothetical protein 0.0166 0.1396 0.1825
Loa Loa (eye worm) hypothetical protein 0.0166 0.1396 0.1825
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.01 0.0649 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1825
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0188 0.1644 0.5
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0188 0.1644 1
Leishmania major hypothetical protein, conserved 0.0058 0.0177 0.2735
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0719 0.7649 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.0324 0.0423
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0188 0.1644 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.014 0.1102 0.1102
Echinococcus multilocularis Endonuclease G 0.01 0.0649 0.0649
Echinococcus granulosus Endonuclease G 0.01 0.0649 0.0848
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0166 0.1396 0.1825
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1396
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.019 0.167 0.2184
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0177 0.1079
Trypanosoma cruzi endonuclease G, putative 0.01 0.0649 1
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0177 0.2735
Schistosoma mansoni endonuclease related 0.01 0.0649 0.0848
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.167 0.167
Onchocerca volvulus 0.0188 0.1644 0.3139
Schistosoma mansoni hypothetical protein 0.0391 0.3945 0.5158
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0166 0.1396 0.1825
Trypanosoma cruzi hypothetical protein, conserved 0.0058 0.0177 0.2735
Echinococcus multilocularis neuropeptide s receptor 0.0536 0.5587 0.5587
Leishmania major DNA polymerase eta, putative 0.0052 0.0114 0.1751
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0188 0.1644 1
Brugia malayi ImpB/MucB/SamB family protein 0.0052 0.0114 0.0148
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0166 0.1396 0.1825
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0358 0.3566 0.4662
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0166 0.1396 0.1825
Trypanosoma cruzi endonuclease G, putative 0.01 0.0649 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1825
Schistosoma mansoni lipoxygenase 0.0094 0.0589 0.077
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0188 0.1644 1
Echinococcus granulosus neuropeptide s receptor 0.0536 0.5587 0.7305
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0324 0.0423
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1396
Trypanosoma cruzi DNA polymerase eta, putative 0.0052 0.0114 0.1751
Schistosoma mansoni alpha-glucosidase 0.0163 0.1371 0.1793
Loa Loa (eye worm) hypothetical protein 0.014 0.1102 0.144
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0135 0.1047 0.1369
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0135 0.1047 0.1047
Schistosoma mansoni hypothetical protein 0.0391 0.3945 0.5158
Echinococcus granulosus lysosomal alpha glucosidase 0.019 0.167 0.2184
Loa Loa (eye worm) hypothetical protein 0.0166 0.1396 0.1825
Trypanosoma brucei endonuclease G, putative 0.01 0.0649 1
Onchocerca volvulus 0.0166 0.1396 0.2253
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0188 0.1644 1
Echinococcus multilocularis geminin 0.0391 0.3945 0.3945
Schistosoma mansoni lipoxygenase 0.0135 0.1047 0.1369
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.01 0.0649 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0188 0.1644 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.019 0.167 0.167
Brugia malayi Glycosyl hydrolases family 31 protein 0.019 0.167 0.2184
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1396
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0166 0.1396 0.1825
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.0324 0.0423
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.013 0.0991 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1396
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1396
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0719 0.7649 1
Schistosoma mansoni alpha-glucosidase 0.0163 0.1371 0.1793
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.0324 0.499
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0188 0.1644 1
Trypanosoma brucei endonuclease G, putative 0.01 0.0649 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1825
Schistosoma mansoni DNA polymerase eta 0.0052 0.0114 0.0148
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0166 0.1396 0.1396
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.01 0.0649 1
Echinococcus multilocularis dna polymerase eta 0.0052 0.0114 0.0114
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0188 0.1644 1
Trypanosoma brucei DNA polymerase eta, putative 0.0052 0.0114 0.1751
Schistosoma mansoni hypothetical protein 0.0358 0.3566 0.4662
Brugia malayi endonuclease G, mitochondrial precursor 0.01 0.0649 0.0848
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0188 0.1644 0.215
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.01 0.0649 1
Echinococcus multilocularis ectonucleotide 0.014 0.1102 0.1102
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0188 0.1644 0.215
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0058 0.0177 0.1079
Echinococcus granulosus geminin 0.0391 0.3945 0.5158
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.0324 0.0324
Trypanosoma brucei endonuclease G, putative 0.01 0.0649 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 169 nM OSM: Inhibition of Plasmodium falciparum 3D7 growth. IC50 values determined from 21 point dose response curves. Avery Group Griffith. ChEMBL. No reference
IC50 (functional) = 267 nM OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluorescence based assay. GSK Tres Cantos. ChEMBL. No reference
IC50 (functional) = 339 nM OSM: Inhibition of Plasmodium falciparum 3D7 growth using a SYBR green I fluorescence based assay. Dose response curves were generated comprising of 8 points using a 2-fold serial dilution for the maximum final concentration of 1000 nM. Ralph Group, Bio21. 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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