Detailed information for compound 1757238

Basic information

Technical information
  • TDR Targets ID: 1757238
  • Name: 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl] methylidene]-4-oxo-2-sulfanylidene-1,3-thiazo lidin-3-yl]propanoic acid
  • MW: 428.31 | Formula: C17H11Cl2NO4S2
  • H donors: 1 H acceptors: 3 LogP: 4.99 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(N1C(=S)S/C(=C\c2ccc(o2)c2ccc(c(c2)Cl)Cl)/C1=O)C
  • InChi: 1S/C17H11Cl2NO4S2/c1-8(16(22)23)20-15(21)14(26-17(20)25)7-10-3-5-13(24-10)9-2-4-11(18)12(19)6-9/h2-8H,1H3,(H,22,23)/b14-7-
  • InChiKey: RMPBELBATFIZNT-AUWJEWJLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
  • 2-[5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid
  • 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoic acid
  • 2-[5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-oxo-2-thioxo-3-thiazolidinyl]propanoic acid
  • 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-oxo-2-thioxo-3-thiazolidinyl]propanoic acid
  • 2-[(5Z)-5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3-yl]propionic acid
  • 2-[5-[[5-(3,4-dichlorophenyl)-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3-yl]propionic acid
  • STOCK2S-47126

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase kinase kinase 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative Get druggable targets OG5_130258 All targets in OG5_130258
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130258 All targets in OG5_130258
Brugia malayi Neuronal symmetry protein 1 Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma mansoni protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum ko:K04426 mitogen-activated protein kinase kinase kinase 5, putative Get druggable targets OG5_130258 All targets in OG5_130258
Echinococcus granulosus mitogen activated protein kinase kinase kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma mansoni protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase 15, putative Get druggable targets OG5_130258 All targets in OG5_130258
Echinococcus multilocularis mitogen activated protein kinase kinase kinase Get druggable targets OG5_130258 All targets in OG5_130258
Loa Loa (eye worm) STE/STE11/ASK protein kinase Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum IPR010993,Sterile alpha motif homology,domain-containing Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum Mitogen-activated protein kinase kinase kinase 15, putative Get druggable targets OG5_130258 All targets in OG5_130258
Schistosoma japonicum expressed protein Get druggable targets OG5_130258 All targets in OG5_130258
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
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0075 0.0432 0.5
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0249 1 1
Giardia lamblia PHD finger protein 15 0.0068 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0068 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0411 0.0412
Loa Loa (eye worm) hypothetical protein 0.0116 0.2658 0.2663
Schistosoma mansoni jumonji domain containing protein 0.0176 0.596 0.596
Echinococcus multilocularis lysine specific demethylase 5A 0.0082 0.0783 0.0783
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0222 0.8464 0.8464
Echinococcus granulosus lysine specific demethylase 5A 0.0082 0.0783 0.0783
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0222 0.8464 0.8464
Loa Loa (eye worm) hypothetical protein 0.0249 0.998 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0082 0.0783 0.0783
Schistosoma mansoni jumonji/arid domain-containing protein 0.0082 0.0783 0.0783
Trypanosoma cruzi STE/STE11 serine/threonine-protein kinase, putative 0.0075 0.0432 0.5
Brugia malayi jmjC domain containing protein 0.0222 0.8464 0.8464
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0249 1 1
Loa Loa (eye worm) STE/STE11/ASK protein kinase 0.0075 0.0432 0.0432
Loa Loa (eye worm) jmjC domain-containing protein 0.0082 0.0783 0.0784
Onchocerca volvulus Alhambra homolog 0.0068 0 0.5
Schistosoma mansoni protein kinase 0.0249 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0068 0 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.014 0.3961 0.3969
Echinococcus multilocularis jumonji domain containing protein 0.0094 0.1457 0.1457
Echinococcus granulosus jumonji domain containing protein 0.0094 0.1457 0.1457
Toxoplasma gondii PHD-finger domain-containing protein 0.0068 0 0.5
Plasmodium falciparum phd finger protein, putative 0.0068 0 0.5
Schistosoma mansoni protein kinase 0.0249 1 1
Brugia malayi jmjC domain containing protein 0.0082 0.0783 0.0783

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 3 % Inhibition of human ASK1 using MBP as substrate assessed as residual activity at 10 uM incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 23041041
Activity (binding) = 14 % Inhibition of human Aurora A using Kemptide as substrate assessed as residual activity at 10 uM incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 23041041
Activity (binding) = 29 % Inhibition of human Tie2 using TK substrate 2 as substrate assessed as residual activity at 10 uM incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 23041041
Activity (binding) = 34 % Inhibition of human CK2 using RRRDDDSDDD as substrate assessed as residual activity at 10 uM incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 23041041
Activity (binding) = 46 % Inhibition of human JNK3 using JNK3tide as substrate assessed as residual activity at 10 uM incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 23041041
Activity (binding) = 65 % Inhibition of human HGFR using KKKSPGEYVNIEFG as substrate assessed as residual activity at 10 uM incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 23041041
Activity (binding) = 88 % Inhibition of human FGFR1 using IGF-IRtide (12 to 527) as substrate assessed as residual activity at 10 uM incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 23041041
IC50 (binding) = 0.65 uM Inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by liquid scintillation counting analysis ChEMBL. 23041041
Ki (binding) = 340 nM Competitive inhibition of human ASK1 using MBP as substrate incubated for 10 mins prior to ATP addition measured after 20 mins by Lineweaver-Burk plot analysis ChEMBL. 23041041

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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